(2S)-2-[[(2R)-6-[[4-[2-[[3-carboxy-1-[[(2S)-3-carboxy-1-[2-[2-[[[(2S,4R)-4-[[2-[(3R)-3-[heptoxymethyl-[(2S)-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]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid

C78H120N14O21S3 — CID 131992103

About (2S)-2-[[(2R)-6-[[4-[2-[[3-carboxy-1-[[(2S)-3-carboxy-1-[2-[2-[[[(2S,4R)-4-[[2-[(3R)-3-[heptoxymethyl-[(2S)-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]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid

(2S)-2-[[(2R)-6-[[4-[2-[[3-carboxy-1-[[(2S)-3-carboxy-1-[2-[2-[[[(2S,4R)-4-[[2-[(3R)-3-[heptoxymethyl-[(2S)-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]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 131992103) has the molecular formula C78H120N14O21S3 and a molecular weight of 1686.10 g/mol. Its IUPAC name is (2S)-2-[[(2R)-6-[[4-[2-[[3-carboxy-1-[[(2S)-3-carboxy-1-[2-[2-[[[(2S,4R)-4-[[2-[(3R)-3-[heptoxymethyl-[(2S)-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]ethylamino]-1-oxopropan-2-yl]amino]-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-[[3-carboxy-1-[[(2S)-3-carboxy-1-[2-[2-[[[(2S,4R)-4-[[2-[(3R)-3-[heptoxymethyl-[(2S)-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]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
• PubChem CID: 131992103
• Molecular Formula: C78H120N14O21S3
• Molecular Weight: 1686.10 g/mol
• Exact Mass: 1684.79
• IUPAC Name: (2S)-2-[[(2R)-6-[[4-[2-[[3-carboxy-1-[[(2S)-3-carboxy-1-[2-[2-[[[(2S,4R)-4-[[2-[(3R)-3-[heptoxymethyl-[(2S)-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]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
• SMILES: CCCCCCCOCN(C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)CC)[C@H](CCc1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSCCNC(=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)cs1)C(C)C
• InChI: InChI=1S/C78H120N14O21S3/c1-9-11-12-13-18-36-112-47-92(74(106)68(49(5)10-2)88-73(105)62-20-15-17-35-91(62)8)61(48(3)4)30-31-64-85-60(46-114-64)72(104)83-55(41-52-25-27-56(93)28-26-52)40-50(6)69(101)89-90-78(111)113-37-39-116-115-38-34-79-70(102)58(43-66(97)98)86-71(103)59(44-67(99)100)84-63(94)42-53-21-23-54(24-22-53)45-81-76(109)80-33-16-14-19-51(7)82-77(110)87-57(75(107)108)29-32-65(95)96/h21-28,46,48-51,55,57-59,61-62,68,93H,9-20,29-45,47H2,1-8H3,(H,79,102)(H,83,104)(H,84,94)(H,86,103)(H,88,105)(H,89,101)(H,90,111)(H,95,96)(H,97,98)(H,99,100)(H,107,108)(H2,80,81,109)(H2,82,87,110)/t49?,50-,51+,55+,57-,58-,59?,61+,62?,68-/m0/s1
• InChIKey: UGPVBULZGGJFCE-LOOHNPQKSA-N
• XLogP: 6.35
• TPSA: 510.29 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 55
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1686.10
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

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-[[3-carboxy-1-[[(2S)-3-carboxy-1-[2-[2-[[[(2S,4R)-4-[[2-[(3R)-3-[heptoxymethyl-[(2S)-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]ethylamino]-1-oxopropan-2-yl]amino]-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-[[3-carboxy-1-[[(2S)-3-carboxy-1-[2-[2-[[[(2S,4R)-4-[[2-[(3R)-3-[heptoxymethyl-[(2S)-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]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid (CID 131992103) is (2S)-2-[[(2R)-6-[[4-[2-[[3-carboxy-1-[[(2S)-3-carboxy-1-[2-[2-[[[(2S,4R)-4-[[2-[(3R)-3-[heptoxymethyl-[(2S)-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]ethylamino]-1-oxopropan-2-yl]amino]-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-[[3-carboxy-1-[[(2S)-3-carboxy-1-[2-[2-[[[(2S,4R)-4-[[2-[(3R)-3-[heptoxymethyl-[(2S)-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]ethylamino]-1-oxopropan-2-yl]amino]-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-[[3-carboxy-1-[[(2S)-3-carboxy-1-[2-[2-[[[(2S,4R)-4-[[2-[(3R)-3-[heptoxymethyl-[(2S)-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]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid is CCCCCCCOCN(C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)CC)[C@H](CCc1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSCCNC(=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)cs1)C(C)C.

What is the InChIKey of (2S)-2-[[(2R)-6-[[4-[2-[[3-carboxy-1-[[(2S)-3-carboxy-1-[2-[2-[[[(2S,4R)-4-[[2-[(3R)-3-[heptoxymethyl-[(2S)-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]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid?

The InChIKey is UGPVBULZGGJFCE-LOOHNPQKSA-N. The full InChI is InChI=1S/C78H120N14O21S3/c1-9-11-12-13-18-36-112-47-92(74(106)68(49(5)10-2)88-73(105)62-20-15-17-35-91(62)8)61(48(3)4)30-31-64-85-60(46-114-64)72(104)83-55(41-52-25-27-56(93)28-26-52)40-50(6)69(101)89-90-78(111)113-37-39-116-115-38-34-79-70(102)58(43-66(97)98)86-71(103)59(44-67(99)100)84-63(94)42-53-21-23-54(24-22-53)45-81-76(109)80-33-16-14-19-51(7)82-77(110)87-57(75(107)108)29-32-65(95)96/h21-28,46,48-51,55,57-59,61-62,68,93H,9-20,29-45,47H2,1-8H3,(H,79,102)(H,83,104)(H,84,94)(H,86,103)(H,88,105)(H,89,101)(H,90,111)(H,95,96)(H,97,98)(H,99,100)(H,107,108)(H2,80,81,109)(H2,82,87,110)/t49?,50-,51+,55+,57-,58-,59?,61+,62?,68-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-6-[[4-[2-[[3-carboxy-1-[[(2S)-3-carboxy-1-[2-[2-[[[(2S,4R)-4-[[2-[(3R)-3-[heptoxymethyl-[(2S)-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]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(2R)-6-[[4-[2-[[3-carboxy-1-[[(2S)-3-carboxy-1-[2-[2-[[[(2S,4R)-4-[[2-[(3R)-3-[heptoxymethyl-[(2S)-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]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 1686.10 g/mol, XLogP of 6.35, 55 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-6-[[4-[2-[[3-carboxy-1-[[(2S)-3-carboxy-1-[2-[2-[[[(2S,4R)-4-[[2-[(3R)-3-[heptoxymethyl-[(2S)-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]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]hexan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 131992103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).