(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide)

C159H228N22O52S6 — CID 158745402

About (3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide)

(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide) (PubChem CID 158745402) has the molecular formula C159H228N22O52S6 and a molecular weight of 3472.08 g/mol. Its IUPAC name is (3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide).

Molecular Properties

• Compound Name: (3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide)
• PubChem CID: 158745402
• Molecular Formula: C159H228N22O52S6
• Molecular Weight: 3472.08 g/mol
• Exact Mass: 3469.42
• IUPAC Name: (3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide)
• SMILES: CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NCC(=O)OCCSSC[C@H](NC(=O)C(CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)Cc2ccc(CNC(=O)NCCCC[C@H](NC(=O)NCC)C(=O)O)cc2)C(=O)O)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NCC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)Cc2ccc(CNC(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)C(=O)O)cs1)C(C)C.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C79H115N11O24S3.C77H113N11O22S3.3CO2/c1-9-16-69(101)114-45-90(75(106)56(47(5)10-2)39-64(93)61-18-12-14-30-89(61)8)62(46(3)4)34-49(7)74-87-59(43-115-74)73(105)84-54(35-50-24-26-55(91)27-25-50)33-48(6)71(103)82-42-70(102)113-31-32-116-117-44-60(77(109)110)86-72(104)53(38-67(97)98)37-63(92)58(40-68(99)100)85-65(94)36-51-20-22-52(23-21-51)41-83-78(111)80-28-13-11-17-57(76(107)108)88-79(112)81-29-15-19-66(95)96;1-10-17-67(97)110-44-88(73(102)55(46(6)11-2)38-63(91)60-19-14-16-29-87(60)9)61(45(4)5)33-48(8)72-85-58(42-111-72)71(101)82-53(34-49-24-26-54(89)27-25-49)32-47(7)69(99)80-41-68(98)109-30-31-112-113-43-59(75(105)106)84-70(100)52(37-65(93)94)36-62(90)57(39-66(95)96)83-64(92)35-50-20-22-51(23-21-50)40-81-76(107)79-28-15-13-18-56(74(103)104)86-77(108)78-12-3;3*2-1-3/h20-27,43,46-49,53-54,56-58,60-62,91H,9-19,28-42,44-45H2,1-8H3,(H,82,103)(H,84,105)(H,85,94)(H,86,104)(H,95,96)(H,97,98)(H,99,100)(H,107,108)(H,109,110)(H2,80,83,111)(H2,81,88,112);20-27,42,45-48,52-53,55-57,59-61,89H,10-19,28-41,43-44H2,1-9H3,(H,80,99)(H,82,101)(H,83,92)(H,84,100)(H,93,94)(H,95,96)(H,103,104)(H,105,106)(H2,78,86,108)(H2,79,81,107);;;/t47?,48-,49+,53-,54+,56-,57-,58-,60-,61+,62+;46?,47-,48+,52?,53+,55-,56-,57-,59-,60+,61+;;;/m00.../s1
• InChIKey: IMVAQTTYSBMXIW-AQYHNDEYSA-N
• XLogP: 11.24
• TPSA: 1122.26 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 53
• Rotatable Bonds: 109
• Heavy Atoms: 239
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3472.08
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide)?

The IUPAC name of (3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide) (CID 158745402) is (3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide).

What is the SMILES notation for (3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide)?

The canonical SMILES for (3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide) is CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NCC(=O)OCCSSC[C@H](NC(=O)C(CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)Cc2ccc(CNC(=O)NCCCC[C@H](NC(=O)NCC)C(=O)O)cc2)C(=O)O)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NCC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)Cc2ccc(CNC(=O)NCCCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)cc2)C(=O)O)cs1)C(C)C.O=C=O.O=C=O.O=C=O.

What is the InChIKey of (3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide)?

The InChIKey is IMVAQTTYSBMXIW-AQYHNDEYSA-N. The full InChI is InChI=1S/C79H115N11O24S3.C77H113N11O22S3.3CO2/c1-9-16-69(101)114-45-90(75(106)56(47(5)10-2)39-64(93)61-18-12-14-30-89(61)8)62(46(3)4)34-49(7)74-87-59(43-115-74)73(105)84-54(35-50-24-26-55(91)27-25-50)33-48(6)71(103)82-42-70(102)113-31-32-116-117-44-60(77(109)110)86-72(104)53(38-67(97)98)37-63(92)58(40-68(99)100)85-65(94)36-51-20-22-52(23-21-51)41-83-78(111)80-28-13-11-17-57(76(107)108)88-79(112)81-29-15-19-66(95)96;1-10-17-67(97)110-44-88(73(102)55(46(6)11-2)38-63(91)60-19-14-16-29-87(60)9)61(45(4)5)33-48(8)72-85-58(42-111-72)71(101)82-53(34-49-24-26-54(89)27-25-49)32-47(7)69(99)80-41-68(98)109-30-31-112-113-43-59(75(105)106)84-70(100)52(37-65(93)94)36-62(90)57(39-66(95)96)83-64(92)35-50-20-22-51(23-21-50)40-81-76(107)79-28-15-13-18-56(74(103)104)86-77(108)78-12-3;3*2-1-3/h20-27,43,46-49,53-54,56-58,60-62,91H,9-19,28-42,44-45H2,1-8H3,(H,82,103)(H,84,105)(H,85,94)(H,86,104)(H,95,96)(H,97,98)(H,99,100)(H,107,108)(H,109,110)(H2,80,83,111)(H2,81,88,112);20-27,42,45-48,52-53,55-57,59-61,89H,10-19,28-41,43-44H2,1-9H3,(H,80,99)(H,82,101)(H,83,92)(H,84,100)(H,93,94)(H,95,96)(H,103,104)(H,105,106)(H2,78,86,108)(H2,79,81,107);;;/t47?,48-,49+,53-,54+,56-,57-,58-,60-,61+,62+;46?,47-,48+,52?,53+,55-,56-,57-,59-,60+,61+;;;/m00.../s1.

What are the key properties of (3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide)?

(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide) has a molecular weight of 3472.08 g/mol, XLogP of 11.24, 109 rotatable bonds, 27 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;(3S,6S)-6-[[(1R)-2-[2-[2-[[(2S,4R)-4-[[2-[(2R,4R)-4-[butanoyloxymethyl-[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]acetyl]oxyethyldisulfanyl]-1-carboxyethyl]carbamoyl]-3-[[2-[4-[[[(5S)-5-carboxy-5-(ethylcarbamoylamino)pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-oxooctanedioic acid;tris(carbon dioxide) is sourced from PubChem (CID 158745402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).