(3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide

C25H32Br2ClN11O8 — CID 171343587

IUPAC(3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide
SMILESCN1C(=O)C[C@H](C(N)=O)NC(=O)C(O)CNC(=O)[C@H](CNC(=O)c2cc(Br)c(Br)[nH]2)NC(=O)[C@H](CN)NC(=O)C1Cc1cnc(Cl)[nH]1
InChIInChI=1S/C25H32Br2ClN11O8/c1-39-15(2-9-6-33-25(28)34-9)23(46)37-13(5-29)22(45)38-14(7-31-20(43)12-3-10(26)18(27)35-12)21(44)32-8-16(40)24(47)36-11(19(30)42)4-17(39)41/h3,6,11,13-16,35,40H,2,4-5,7-8,29H2,1H3,(H2,30,42)(H,31,43)(H,32,44)(H,33,34)(H,36,47)(H,37,46)(H,38,45)/t11-,13+,14+,15?,16?/m1/s1
InChIKeyDTEWZAKKAUUMPW-IHJRZHOXSA-N
MW809.86 g/mol
LogP-3.51
Rot. Bonds7

About (3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide

(3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide (PubChem CID 171343587) has the molecular formula C25H32Br2ClN11O8 and a molecular weight of 809.86 g/mol. Its IUPAC name is (3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide.

Molecular Properties

Compound Name(3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide
PubChem CID171343587
Molecular FormulaC25H32Br2ClN11O8
Molecular Weight809.86 g/mol
Exact Mass807.05
IUPAC Name(3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide
SMILESCN1C(=O)C[C@H](C(N)=O)NC(=O)C(O)CNC(=O)[C@H](CNC(=O)c2cc(Br)c(Br)[nH]2)NC(=O)[C@H](CN)NC(=O)C1Cc1cnc(Cl)[nH]1
InChIInChI=1S/C25H32Br2ClN11O8/c1-39-15(2-9-6-33-25(28)34-9)23(46)37-13(5-29)22(45)38-14(7-31-20(43)12-3-10(26)18(27)35-12)21(44)32-8-16(40)24(47)36-11(19(30)42)4-17(39)41/h3,6,11,13-16,35,40H,2,4-5,7-8,29H2,1H3,(H2,30,42)(H,31,43)(H,32,44)(H,33,34)(H,36,47)(H,37,46)(H,38,45)/t11-,13+,14+,15?,16?/m1/s1
InChIKeyDTEWZAKKAUUMPW-IHJRZHOXSA-N
XLogP-3.51
TPSA299.62 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.86
LogP ≤ 5-3.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze (3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide?
The IUPAC name of (3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide (CID 171343587) is (3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide.
What is the SMILES notation for (3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide?
The canonical SMILES for (3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide is CN1C(=O)C[C@H](C(N)=O)NC(=O)C(O)CNC(=O)[C@H](CNC(=O)c2cc(Br)c(Br)[nH]2)NC(=O)[C@H](CN)NC(=O)C1Cc1cnc(Cl)[nH]1.
What is the InChIKey of (3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide?
The InChIKey is DTEWZAKKAUUMPW-IHJRZHOXSA-N. The full InChI is InChI=1S/C25H32Br2ClN11O8/c1-39-15(2-9-6-33-25(28)34-9)23(46)37-13(5-29)22(45)38-14(7-31-20(43)12-3-10(26)18(27)35-12)21(44)32-8-16(40)24(47)36-11(19(30)42)4-17(39)41/h3,6,11,13-16,35,40H,2,4-5,7-8,29H2,1H3,(H2,30,42)(H,31,43)(H,32,44)(H,33,34)(H,36,47)(H,37,46)(H,38,45)/t11-,13+,14+,15?,16?/m1/s1.
What are the key properties of (3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide?
(3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide has a molecular weight of 809.86 g/mol, XLogP of -3.51, 7 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,13R)-6-(aminomethyl)-9-[(2-chloro-1H-imidazol-5-yl)methyl]-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-16-hydroxy-10-methyl-2,5,8,11,15-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-13-carboxamide is sourced from PubChem (CID 171343587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).