(3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid

C47H69N13O21S — CID 118287365

IUPAC(3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCCc1cn(CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCn2cc(CCCC(=O)O)nn2)C(=O)N[C@@H](CS)C(=O)O)nn1
InChIInChI=1S/C47H69N13O21S/c61-34(12-2-5-17-59-23-26(55-57-59)9-7-14-36(63)64)49-30(20-39(69)70)44(77)52-29(19-38(67)68)42(75)48-16-4-1-11-28(43(76)54-33(25-82)47(80)81)51-46(79)32(22-41(73)74)53-45(78)31(21-40(71)72)50-35(62)13-3-6-18-60-24-27(56-58-60)10-8-15-37(65)66/h23-24,28-33,82H,1-22,25H2,(H,48,75)(H,49,61)(H,50,62)(H,51,79)(H,52,77)(H,53,78)(H,54,76)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,80,81)/t28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyGNDPXYMZIBVDBE-FSJACQRISA-N
MW1184.21 g/mol
LogP-3.17
Rot. Bonds44

About (3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid

(3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid (PubChem CID 118287365) has the molecular formula C47H69N13O21S and a molecular weight of 1184.21 g/mol. Its IUPAC name is (3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid
PubChem CID118287365
Molecular FormulaC47H69N13O21S
Molecular Weight1184.21 g/mol
Exact Mass1183.45
IUPAC Name(3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCCc1cn(CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCn2cc(CCCC(=O)O)nn2)C(=O)N[C@@H](CS)C(=O)O)nn1
InChIInChI=1S/C47H69N13O21S/c61-34(12-2-5-17-59-23-26(55-57-59)9-7-14-36(63)64)49-30(20-39(69)70)44(77)52-29(19-38(67)68)42(75)48-16-4-1-11-28(43(76)54-33(25-82)47(80)81)51-46(79)32(22-41(73)74)53-45(78)31(21-40(71)72)50-35(62)13-3-6-18-60-24-27(56-58-60)10-8-15-37(65)66/h23-24,28-33,82H,1-22,25H2,(H,48,75)(H,49,61)(H,50,62)(H,51,79)(H,52,77)(H,53,78)(H,54,76)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,80,81)/t28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyGNDPXYMZIBVDBE-FSJACQRISA-N
XLogP-3.17
TPSA526.22 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.21
LogP ≤ 5-3.17
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid (CID 118287365) is (3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid is O=C(O)CCCc1cn(CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCn2cc(CCCC(=O)O)nn2)C(=O)N[C@@H](CS)C(=O)O)nn1.
What is the InChIKey of (3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid?
The InChIKey is GNDPXYMZIBVDBE-FSJACQRISA-N. The full InChI is InChI=1S/C47H69N13O21S/c61-34(12-2-5-17-59-23-26(55-57-59)9-7-14-36(63)64)49-30(20-39(69)70)44(77)52-29(19-38(67)68)42(75)48-16-4-1-11-28(43(76)54-33(25-82)47(80)81)51-46(79)32(22-41(73)74)53-45(78)31(21-40(71)72)50-35(62)13-3-6-18-60-24-27(56-58-60)10-8-15-37(65)66/h23-24,28-33,82H,1-22,25H2,(H,48,75)(H,49,61)(H,50,62)(H,51,79)(H,52,77)(H,53,78)(H,54,76)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,80,81)/t28-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid has a molecular weight of 1184.21 g/mol, XLogP of -3.17, 44 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 118287365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).