(3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

C130H187N23O47S2 — CID 158383716

About (3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid

(3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (PubChem CID 158383716) has the molecular formula C130H187N23O47S2 and a molecular weight of 2888.17 g/mol. Its IUPAC name is (3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

Molecular Properties

• Compound Name: (3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• PubChem CID: 158383716
• Molecular Formula: C130H187N23O47S2
• Molecular Weight: 2888.17 g/mol
• Exact Mass: 2886.24
• IUPAC Name: (3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
• SMILES: CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC(=O)O)C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21
• InChI: InChI=1S/C74H109N11O30S.C56H78N12O17S/c1-74(2,3)58(96)32-85-50-15-8-7-14-49(50)84(42-12-5-4-6-13-42)31-46(71(85)111)83-73(114)78-41-11-9-10-38(26-41)52(90)27-39(16-24-61(99)100)67(107)80-45(20-23-60(98)77-30-55(93)64(104)66(106)57(95)34-87)53(91)28-40(17-25-62(101)102)68(108)79-44(19-22-59(97)76-29-54(92)63(103)65(105)56(94)33-86)51(89)21-18-43(75)69(109)81-47(35-115-37-88)70(110)82-48(36-116)72(112)113;1-56(2,3)45(72)27-68-42-17-8-7-16-41(42)67(34-13-5-4-6-14-34)26-38(52(68)81)66-55(84)61-33-12-9-11-31(23-33)44(71)24-32(18-21-46(73)74)48(77)62-36(15-10-22-60-54(58)59)50(79)63-37(25-47(75)76)43(70)20-19-35(57)49(78)64-39(28-85-30-69)51(80)65-40(29-86)53(82)83/h7-11,14-15,26,37,39-40,42-48,54-57,63-66,86-87,92-95,103-106,116H,4-6,12-13,16-25,27-36,75H2,1-3H3,(H,76,97)(H,77,98)(H,79,108)(H,80,107)(H,81,109)(H,82,110)(H,99,100)(H,101,102)(H,112,113)(H2,78,83,114);7-9,11-12,16-17,23,30,32,34-40,86H,4-6,10,13-15,18-22,24-29,57H2,1-3H3,(H,62,77)(H,63,79)(H,64,78)(H,65,80)(H,73,74)(H,75,76)(H,82,83)(H4,58,59,60)(H2,61,66,84)/t39-,40-,43-,44+,45+,46+,47-,48-,54+,55+,56+,57+,63-,64-,65-,66-;32-,35+,36+,37-,38-,39+,40+/m01/s1
• InChIKey: GWCMXNAEQKJWNO-KXOJQATOSA-N
• XLogP: -4.70
• TPSA: 1134.99 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 48
• Rotatable Bonds: 86
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2888.17
LogP ≤ 5	-4.70
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The IUPAC name of (3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid (CID 158383716) is (3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid.

What is the SMILES notation for (3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The canonical SMILES for (3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC(=O)O)C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)CC[C@H](N)C(=O)N[C@@H](COC=O)C(=O)N[C@@H](CS)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.

What is the InChIKey of (3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

The InChIKey is GWCMXNAEQKJWNO-KXOJQATOSA-N. The full InChI is InChI=1S/C74H109N11O30S.C56H78N12O17S/c1-74(2,3)58(96)32-85-50-15-8-7-14-49(50)84(42-12-5-4-6-13-42)31-46(71(85)111)83-73(114)78-41-11-9-10-38(26-41)52(90)27-39(16-24-61(99)100)67(107)80-45(20-23-60(98)77-30-55(93)64(104)66(106)57(95)34-87)53(91)28-40(17-25-62(101)102)68(108)79-44(19-22-59(97)76-29-54(92)63(103)65(105)56(94)33-86)51(89)21-18-43(75)69(109)81-47(35-115-37-88)70(110)82-48(36-116)72(112)113;1-56(2,3)45(72)27-68-42-17-8-7-16-41(42)67(34-13-5-4-6-14-34)26-38(52(68)81)66-55(84)61-33-12-9-11-31(23-33)44(71)24-32(18-21-46(73)74)48(77)62-36(15-10-22-60-54(58)59)50(79)63-37(25-47(75)76)43(70)20-19-35(57)49(78)64-39(28-85-30-69)51(80)65-40(29-86)53(82)83/h7-11,14-15,26,37,39-40,42-48,54-57,63-66,86-87,92-95,103-106,116H,4-6,12-13,16-25,27-36,75H2,1-3H3,(H,76,97)(H,77,98)(H,79,108)(H,80,107)(H,81,109)(H,82,110)(H,99,100)(H,101,102)(H,112,113)(H2,78,83,114);7-9,11-12,16-17,23,30,32,34-40,86H,4-6,10,13-15,18-22,24-29,57H2,1-3H3,(H,62,77)(H,63,79)(H,64,78)(H,65,80)(H,73,74)(H,75,76)(H,82,83)(H4,58,59,60)(H2,61,66,84)/t39-,40-,43-,44+,45+,46+,47-,48-,54+,55+,56+,57+,63-,64-,65-,66-;32-,35+,36+,37-,38-,39+,40+/m01/s1.

What are the key properties of (3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid?

(3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid has a molecular weight of 2888.17 g/mol, XLogP of -4.70, 86 rotatable bonds, 36 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7S)-7-amino-3-[[(2S)-2-[[(2R)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-8-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-4,8-dioxooctanoic acid;(4S,7R)-4-[[(4R,8S)-8-amino-9-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-formyloxy-1-oxopropan-2-yl]amino]-1,5,9-trioxo-1-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-4-yl]carbamoyl]-7-[[(2S)-2-(2-carboxyethyl)-4-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-4-oxobutanoyl]amino]-6,10-dioxo-10-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid is sourced from PubChem (CID 158383716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).