(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid

C70H96N14O20S3 — CID 158016430

About (2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid

(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 158016430) has the molecular formula C70H96N14O20S3 and a molecular weight of 1549.82 g/mol. Its IUPAC name is (2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 158016430
• Molecular Formula: C70H96N14O20S3
• Molecular Weight: 1549.82 g/mol
• Exact Mass: 1548.61
• IUPAC Name: (2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid
• SMILES: Cc1ccc(C(C)(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn2cc(CCCC(=O)Nc3nnc(S(N)(=O)=O)s3)nn2)C(=O)NCCOCCOCCCC(=S)Cc2ccc(CC3CCN(CC(=O)O)CCCN(CC(=O)O)CCN3CC(=O)O)cc2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C70H96N14O20S3/c1-46-12-18-49(19-13-46)70(2,50-20-22-53(85)23-21-50)26-24-59(87)74-56(66(97)98)40-61(89)75-57(67(99)100)41-60(88)73-55(10-3-4-30-84-42-51(77-80-84)8-5-11-58(86)76-68-78-79-69(106-68)107(71,101)102)65(96)72-27-35-104-37-36-103-34-6-9-54(105)39-48-16-14-47(15-17-48)38-52-25-31-81(43-62(90)91)28-7-29-82(44-63(92)93)32-33-83(52)45-64(94)95/h12-23,42,52,55-57,85H,3-11,24-41,43-45H2,1-2H3,(H,72,96)(H,73,88)(H,74,87)(H,75,89)(H,90,91)(H,92,93)(H,94,95)(H,97,98)(H,99,100)(H2,71,101,102)(H,76,78,86)/t52?,55-,56-,57-,70?/m0/s1
• InChIKey: PQCOSORQKLPCKG-OFEITZLMSA-N
• XLogP: 2.52
• TPSA: 497.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 46
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.82
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid (CID 158016430) is (2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid is Cc1ccc(C(C)(CCC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](CCCCn2cc(CCCC(=O)Nc3nnc(S(N)(=O)=O)s3)nn2)C(=O)NCCOCCOCCCC(=S)Cc2ccc(CC3CCN(CC(=O)O)CCCN(CC(=O)O)CCN3CC(=O)O)cc2)C(=O)O)C(=O)O)c2ccc(O)cc2)cc1.

What is the InChIKey of (2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is PQCOSORQKLPCKG-OFEITZLMSA-N. The full InChI is InChI=1S/C70H96N14O20S3/c1-46-12-18-49(19-13-46)70(2,50-20-22-53(85)23-21-50)26-24-59(87)74-56(66(97)98)40-61(89)75-57(67(99)100)41-60(88)73-55(10-3-4-30-84-42-51(77-80-84)8-5-11-58(86)76-68-78-79-69(106-68)107(71,101)102)65(96)72-27-35-104-37-36-103-34-6-9-54(105)39-48-16-14-47(15-17-48)38-52-25-31-81(43-62(90)91)28-7-29-82(44-63(92)93)32-33-83(52)45-64(94)95/h12-23,42,52,55-57,85H,3-11,24-41,43-45H2,1-2H3,(H,72,96)(H,73,88)(H,74,87)(H,75,89)(H,90,91)(H,92,93)(H,94,95)(H,97,98)(H,99,100)(H2,71,101,102)(H,76,78,86)/t52?,55-,56-,57-,70?/m0/s1.

What are the key properties of (2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid?

(2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1549.82 g/mol, XLogP of 2.52, 46 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(1S)-1-carboxy-3-oxo-3-[[(2S)-1-oxo-6-[4-[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butyl]triazol-1-yl]-1-[2-[2-[4-sulfanylidene-5-[4-[[1,4,8-tris(carboxymethyl)-1,4,8-triazacycloundec-5-yl]methyl]phenyl]pentoxy]ethoxy]ethylamino]hexan-2-yl]amino]propyl]amino]-2-[[4-(4-hydroxyphenyl)-4-(4-methylphenyl)pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 158016430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).