2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole

C50H69N14O15S3- — CID 153294037

IUPAC2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole
SMILESCC(CCC(=O)NCCC(=O)NCCC(=O)N[C@@H](CCCCn1cc(CCCC(=O)Nc2nnc(NS(=O)[O-])s2)nn1)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C50H70N14O15S3/c1-50(30-11-15-33(65)16-12-30,31-13-17-34(66)18-14-31)22-19-39(67)52-24-20-40(68)53-25-21-42(70)55-36(9-3-5-26-64-28-32(59-63-64)7-6-10-41(69)58-48-60-61-49(81-48)62-82(78)79)45(74)54-23-4-2-8-35(51)44(73)56-37(27-43(71)72)46(75)57-38(29-80)47(76)77/h11-18,28,35-38,65-66,80H,2-10,19-27,29,51H2,1H3,(H,52,67)(H,53,68)(H,54,74)(H,55,70)(H,56,73)(H,57,75)(H,61,62)(H,71,72)(H,76,77)(H,78,79)(H,58,60,69)/p-1/t35-,36-,37-,38-/m0/s1
InChIKeyZYVHVRBWFQRBQC-ZQWQDMLBSA-M
MW1202.39 g/mol
LogP0.23
Rot. Bonds38

About 2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole

2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole (PubChem CID 153294037) has the molecular formula C50H69N14O15S3- and a molecular weight of 1202.39 g/mol. Its IUPAC name is 2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole
PubChem CID153294037
Molecular FormulaC50H69N14O15S3-
Molecular Weight1202.39 g/mol
Exact Mass1201.42
IUPAC Name2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole
SMILESCC(CCC(=O)NCCC(=O)NCCC(=O)N[C@@H](CCCCn1cc(CCCC(=O)Nc2nnc(NS(=O)[O-])s2)nn1)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C50H70N14O15S3/c1-50(30-11-15-33(65)16-12-30,31-13-17-34(66)18-14-31)22-19-39(67)52-24-20-40(68)53-25-21-42(70)55-36(9-3-5-26-64-28-32(59-63-64)7-6-10-41(69)58-48-60-61-49(81-48)62-82(78)79)45(74)54-23-4-2-8-35(51)44(73)56-37(27-43(71)72)46(75)57-38(29-80)47(76)77/h11-18,28,35-38,65-66,80H,2-10,19-27,29,51H2,1H3,(H,52,67)(H,53,68)(H,54,74)(H,55,70)(H,56,73)(H,57,75)(H,61,62)(H,71,72)(H,76,77)(H,78,79)(H,58,60,69)/p-1/t35-,36-,37-,38-/m0/s1
InChIKeyZYVHVRBWFQRBQC-ZQWQDMLBSA-M
XLogP0.23
TPSA453.43 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.39
LogP ≤ 50.23
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole (CID 153294037) is 2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole is CC(CCC(=O)NCCC(=O)NCCC(=O)N[C@@H](CCCCn1cc(CCCC(=O)Nc2nnc(NS(=O)[O-])s2)nn1)C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole?
The InChIKey is ZYVHVRBWFQRBQC-ZQWQDMLBSA-M. The full InChI is InChI=1S/C50H70N14O15S3/c1-50(30-11-15-33(65)16-12-30,31-13-17-34(66)18-14-31)22-19-39(67)52-24-20-40(68)53-25-21-42(70)55-36(9-3-5-26-64-28-32(59-63-64)7-6-10-41(69)58-48-60-61-49(81-48)62-82(78)79)45(74)54-23-4-2-8-35(51)44(73)56-37(27-43(71)72)46(75)57-38(29-80)47(76)77/h11-18,28,35-38,65-66,80H,2-10,19-27,29,51H2,1H3,(H,52,67)(H,53,68)(H,54,74)(H,55,70)(H,56,73)(H,57,75)(H,61,62)(H,71,72)(H,76,77)(H,78,79)(H,58,60,69)/p-1/t35-,36-,37-,38-/m0/s1.
What are the key properties of 2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole?
2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole has a molecular weight of 1202.39 g/mol, XLogP of 0.23, 38 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(5S)-6-[[(5S)-5-amino-6-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-5-[3-[3-[4,4-bis(4-hydroxyphenyl)pentanoylamino]propanoylamino]propanoylamino]-6-oxohexyl]triazol-4-yl]butanoylamino]-5-(sulfinatoamino)-1,3,4-thiadiazole is sourced from PubChem (CID 153294037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).