(3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide

C45H71N13O12S2 — CID 167203750

About (3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide

(3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide (PubChem CID 167203750) has the molecular formula C45H71N13O12S2 and a molecular weight of 1050.28 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide
• PubChem CID: 167203750
• Molecular Formula: C45H71N13O12S2
• Molecular Weight: 1050.28 g/mol
• Exact Mass: 1049.48
• IUPAC Name: (3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide
• SMILES: CCCC(C)N/C(N)=N/CCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C45H71N13O12S2/c1-4-7-24(2)51-45(49)50-16-5-8-29-39(65)53-30(14-15-35(47)62)40(66)55-31(18-26-10-12-27(60)13-11-26)44(70)58-17-6-9-34(58)42(68)56-32(38(48)64)22-71-20-28(61)21-72-23-33(52-36(63)19-46)41(67)57-37(25(3)59)43(69)54-29/h10-13,24-25,29-34,37,59-60H,4-9,14-23,46H2,1-3H3,(H2,47,62)(H2,48,64)(H,52,63)(H,53,65)(H,54,69)(H,55,66)(H,56,68)(H,57,67)(H3,49,50,51)/t24?,25-,29+,30+,31+,32+,33+,34+,37+/m1/s1
• InChIKey: CGLTVOJTOKYGLA-IQTRWSLQSA-N
• XLogP: -4.15
• TPSA: 415.05 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.28
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide?

The IUPAC name of (3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide (CID 167203750) is (3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide.

What is the SMILES notation for (3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide?

The canonical SMILES for (3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide is CCCC(C)N/C(N)=N/CCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide?

The InChIKey is CGLTVOJTOKYGLA-IQTRWSLQSA-N. The full InChI is InChI=1S/C45H71N13O12S2/c1-4-7-24(2)51-45(49)50-16-5-8-29-39(65)53-30(14-15-35(47)62)40(66)55-31(18-26-10-12-27(60)13-11-26)44(70)58-17-6-9-34(58)42(68)56-32(38(48)64)22-71-20-28(61)21-72-23-33(52-36(63)19-46)41(67)57-37(25(3)59)43(69)54-29/h10-13,24-25,29-34,37,59-60H,4-9,14-23,46H2,1-3H3,(H2,47,62)(H2,48,64)(H,52,63)(H,53,65)(H,54,69)(H,55,66)(H,56,68)(H,57,67)(H3,49,50,51)/t24?,25-,29+,30+,31+,32+,33+,34+,37+/m1/s1.

What are the key properties of (3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide?

(3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide has a molecular weight of 1050.28 g/mol, XLogP of -4.15, 16 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide is sourced from PubChem (CID 167203750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).