(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[8-[4-[(2R)-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[carboxymethyl(2-oxopropyl)amino]propyl]anilino]-4,8-dioxooctyl]sulfanylmethyl]-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid

C81H112N10O22S3 — CID 167602120

About (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[8-[4-[(2R)-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[carboxymethyl(2-oxopropyl)amino]propyl]anilino]-4,8-dioxooctyl]sulfanylmethyl]-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid

(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[8-[4-[(2R)-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[carboxymethyl(2-oxopropyl)amino]propyl]anilino]-4,8-dioxooctyl]sulfanylmethyl]-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid (PubChem CID 167602120) has the molecular formula C81H112N10O22S3 and a molecular weight of 1674.04 g/mol. Its IUPAC name is (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[8-[4-[(2R)-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[carboxymethyl(2-oxopropyl)amino]propyl]anilino]-4,8-dioxooctyl]sulfanylmethyl]-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid.

Molecular Properties

• Compound Name: (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[8-[4-[(2R)-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[carboxymethyl(2-oxopropyl)amino]propyl]anilino]-4,8-dioxooctyl]sulfanylmethyl]-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid
• PubChem CID: 167602120
• Molecular Formula: C81H112N10O22S3
• Molecular Weight: 1674.04 g/mol
• Exact Mass: 1672.71
• IUPAC Name: (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[8-[4-[(2R)-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[carboxymethyl(2-oxopropyl)amino]propyl]anilino]-4,8-dioxooctyl]sulfanylmethyl]-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid
• SMILES: CCCCCC(=O)C[C@H]1CSCc2cc(CSCCCC(=O)CCCC(=O)Nc3ccc(C[C@H](CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(C)=O)CC(=O)O)cc3)cc(c2)CSC[C@@H](C(=O)O)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C81H112N10O22S3/c1-4-5-7-16-63(95)38-58-49-115-47-56-33-55(46-114-32-13-18-62(94)17-10-21-70(98)83-60-24-22-54(23-25-60)36-61(89(40-51(2)92)45-74(105)106)41-87(42-71(99)100)30-31-88(43-72(101)102)44-73(103)104)34-57(35-56)48-116-50-59(81(112)113)39-68(96)65(37-53-14-8-6-9-15-53)85-76(107)64(26-27-69(82)97)84-78(109)75(52(3)93)86-77(108)66-19-11-28-90(66)80(111)67-20-12-29-91(67)79(58)110/h6,8-9,14-15,22-25,33-35,52,58-59,61,64-67,75,93H,4-5,7,10-13,16-21,26-32,36-50H2,1-3H3,(H2,82,97)(H,83,98)(H,84,109)(H,85,107)(H,86,108)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,112,113)/t52-,58+,59+,61-,64+,65+,66+,67+,75+/m1/s1
• InChIKey: JWOLJMSYQLQRAN-DTYDIREKSA-N
• XLogP: 4.44
• TPSA: 484.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 42
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.04
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[8-[4-[(2R)-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[carboxymethyl(2-oxopropyl)amino]propyl]anilino]-4,8-dioxooctyl]sulfanylmethyl]-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid?

The IUPAC name of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[8-[4-[(2R)-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[carboxymethyl(2-oxopropyl)amino]propyl]anilino]-4,8-dioxooctyl]sulfanylmethyl]-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid (CID 167602120) is (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[8-[4-[(2R)-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[carboxymethyl(2-oxopropyl)amino]propyl]anilino]-4,8-dioxooctyl]sulfanylmethyl]-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid.

What is the SMILES notation for (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[8-[4-[(2R)-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[carboxymethyl(2-oxopropyl)amino]propyl]anilino]-4,8-dioxooctyl]sulfanylmethyl]-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid?

The canonical SMILES for (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[8-[4-[(2R)-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[carboxymethyl(2-oxopropyl)amino]propyl]anilino]-4,8-dioxooctyl]sulfanylmethyl]-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid is CCCCCC(=O)C[C@H]1CSCc2cc(CSCCCC(=O)CCCC(=O)Nc3ccc(C[C@H](CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(C)=O)CC(=O)O)cc3)cc(c2)CSC[C@@H](C(=O)O)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[8-[4-[(2R)-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[carboxymethyl(2-oxopropyl)amino]propyl]anilino]-4,8-dioxooctyl]sulfanylmethyl]-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid?

The InChIKey is JWOLJMSYQLQRAN-DTYDIREKSA-N. The full InChI is InChI=1S/C81H112N10O22S3/c1-4-5-7-16-63(95)38-58-49-115-47-56-33-55(46-114-32-13-18-62(94)17-10-21-70(98)83-60-24-22-54(23-25-60)36-61(89(40-51(2)92)45-74(105)106)41-87(42-71(99)100)30-31-88(43-72(101)102)44-73(103)104)34-57(35-56)48-116-50-59(81(112)113)39-68(96)65(37-53-14-8-6-9-15-53)85-76(107)64(26-27-69(82)97)84-78(109)75(52(3)93)86-77(108)66-19-11-28-90(66)80(111)67-20-12-29-91(67)79(58)110/h6,8-9,14-15,22-25,33-35,52,58-59,61,64-67,75,93H,4-5,7,10-13,16-21,26-32,36-50H2,1-3H3,(H2,82,97)(H,83,98)(H,84,109)(H,85,107)(H,86,108)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,112,113)/t52-,58+,59+,61-,64+,65+,66+,67+,75+/m1/s1.

What are the key properties of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[8-[4-[(2R)-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[carboxymethyl(2-oxopropyl)amino]propyl]anilino]-4,8-dioxooctyl]sulfanylmethyl]-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid?

(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[8-[4-[(2R)-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[carboxymethyl(2-oxopropyl)amino]propyl]anilino]-4,8-dioxooctyl]sulfanylmethyl]-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid has a molecular weight of 1674.04 g/mol, XLogP of 4.44, 42 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[[8-[4-[(2R)-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-[carboxymethyl(2-oxopropyl)amino]propyl]anilino]-4,8-dioxooctyl]sulfanylmethyl]-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid is sourced from PubChem (CID 167602120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).