(2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid

C81H122N14O25S3 — CID 129083128

About (2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 129083128) has the molecular formula C81H122N14O25S3 and a molecular weight of 1788.14 g/mol. Its IUPAC name is (2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
• PubChem CID: 129083128
• Molecular Formula: C81H122N14O25S3
• Molecular Weight: 1788.14 g/mol
• Exact Mass: 1786.79
• IUPAC Name: (2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
• SMILES: CCCCCCCOCN(C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)CC(C)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)Cc2ccc(CNC(=O)NCCCC[C@@H](C)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C81H122N14O25S3/c1-10-12-13-14-19-34-118-46-95(76(110)69(48(5)11-2)91-74(109)62-21-16-18-33-94(62)9)63(47(3)4)42-64(120-51(8)96)75-89-60(44-121-75)73(108)85-55(38-52-26-28-56(97)29-27-52)37-49(6)70(105)92-93-81(117)119-35-36-122-123-45-61(78(113)114)88-72(107)59(41-68(103)104)87-71(106)58(40-67(101)102)86-65(98)39-53-22-24-54(25-23-53)43-83-79(115)82-32-17-15-20-50(7)84-80(116)90-57(77(111)112)30-31-66(99)100/h22-29,44,47-50,55,57-59,61-64,69,97H,10-21,30-43,45-46H2,1-9H3,(H,85,108)(H,86,98)(H,87,106)(H,88,107)(H,91,109)(H,92,105)(H,93,117)(H,99,100)(H,101,102)(H,103,104)(H,111,112)(H,113,114)(H2,82,83,115)(H2,84,90,116)/t48?,49?,50-,55-,57+,58?,59+,61+,62?,63-,64-,69?/m1/s1
• InChIKey: YSGFRTVDCMLNAO-SHSKNLSWSA-N
• XLogP: 5.87
• TPSA: 573.89 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 57
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1788.14
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid (CID 129083128) is (2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid is CCCCCCCOCN(C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)CC(C)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)Cc2ccc(CNC(=O)NCCCC[C@@H](C)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid?

The InChIKey is YSGFRTVDCMLNAO-SHSKNLSWSA-N. The full InChI is InChI=1S/C81H122N14O25S3/c1-10-12-13-14-19-34-118-46-95(76(110)69(48(5)11-2)91-74(109)62-21-16-18-33-94(62)9)63(47(3)4)42-64(120-51(8)96)75-89-60(44-121-75)73(108)85-55(38-52-26-28-56(97)29-27-52)37-49(6)70(105)92-93-81(117)119-35-36-122-123-45-61(78(113)114)88-72(107)59(41-68(103)104)87-71(106)58(40-67(101)102)86-65(98)39-53-22-24-54(25-23-53)43-83-79(115)82-32-17-15-20-50(7)84-80(116)90-57(77(111)112)30-31-66(99)100/h22-29,44,47-50,55,57-59,61-64,69,97H,10-21,30-43,45-46H2,1-9H3,(H,85,108)(H,86,98)(H,87,106)(H,88,107)(H,91,109)(H,92,105)(H,93,117)(H,99,100)(H,101,102)(H,103,104)(H,111,112)(H,113,114)(H2,82,83,115)(H2,84,90,116)/t48?,49?,50-,55-,57+,58?,59+,61+,62?,63-,64-,69?/m1/s1.

What are the key properties of (2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 1788.14 g/mol, XLogP of 5.87, 57 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-6-[[4-[2-[[1-[[(2S)-1-[[(1R)-2-[2-[[[(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[heptoxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 129083128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).