2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid

C58H69N9O10 — CID 16658850

IUPAC2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid
SMILESCCCC[C@H](NC(C)=O)C(=O)N1[C@H](C(N)=O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCN2C(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)C(c2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIInChI=1S/C58H69N9O10/c1-3-4-22-44(62-36(2)68)58(77)67-47(52(59)71)24-13-15-30-60-53(72)45(33-41-35-61-43-23-12-11-21-42(41)43)63-54(73)48-25-14-16-31-66(48)57(76)46(32-37-26-28-39(29-27-37)38-17-7-5-8-18-38)64-56(75)51(40-19-9-6-10-20-40)65-55(74)49(67)34-50(69)70/h5-12,17-21,23,26-29,35,44-49,51,61H,3-4,13-16,22,24-25,30-34H2,1-2H3,(H2,59,71)(H,60,72)(H,62,68)(H,63,73)(H,64,75)(H,65,74)(H,69,70)/t44-,45-,46+,47-,48?,49-,51?/m0/s1
InChIKeyFQRXFVRFLPZBPN-CCODETIKSA-N
MW1052.24 g/mol
LogP4.35
Rot. Bonds14

About 2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid

2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid (PubChem CID 16658850) has the molecular formula C58H69N9O10 and a molecular weight of 1052.24 g/mol. Its IUPAC name is 2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid
PubChem CID16658850
Molecular FormulaC58H69N9O10
Molecular Weight1052.24 g/mol
Exact Mass1051.52
IUPAC Name2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid
SMILESCCCC[C@H](NC(C)=O)C(=O)N1[C@H](C(N)=O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCN2C(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)C(c2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIInChI=1S/C58H69N9O10/c1-3-4-22-44(62-36(2)68)58(77)67-47(52(59)71)24-13-15-30-60-53(72)45(33-41-35-61-43-23-12-11-21-42(41)43)63-54(73)48-25-14-16-31-66(48)57(76)46(32-37-26-28-39(29-27-37)38-17-7-5-8-18-38)64-56(75)51(40-19-9-6-10-20-40)65-55(74)49(67)34-50(69)70/h5-12,17-21,23,26-29,35,44-49,51,61H,3-4,13-16,22,24-25,30-34H2,1-2H3,(H2,59,71)(H,60,72)(H,62,68)(H,63,73)(H,64,75)(H,65,74)(H,69,70)/t44-,45-,46+,47-,48?,49-,51?/m0/s1
InChIKeyFQRXFVRFLPZBPN-CCODETIKSA-N
XLogP4.35
TPSA282.30 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.24
LogP ≤ 54.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid with MolForge

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Related Compounds

(3S,6S,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-6-cyclohexyl-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-3-[(4-phenylphenyl)methyl]-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide
CID 73354709
(3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide
CID 16724127
(3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
CID 172652964
(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid
CID 44595152
(2S)-2-acetamido-N-[(3S,12S,15R,18S)-9,15-bis[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
CID 147544884
(2S)-2-acetamido-N-[(2S)-1-[[(3S,6S,9S,15S,18S,27S)-15-benzyl-3-[3-(diaminomethylideneamino)propyl]-6-methyl-2,5,8,14,17,26-hexaoxo-1,4,7,13,16,25-hexazatricyclo[25.3.0.09,13]triacontan-18-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71562437
(2S)-2-acetamido-N-[(9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
CID 59540494
(2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide
CID 11411883
(3S,11S,14S,17S,20R,23S,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-25-phenyl-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
CID 162644475
(3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 11262282
9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 75051676
(2S)-2-acetamido-N-[(15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-(2-fluorophenyl)propanamide
CID 89098572

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid?
The IUPAC name of 2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid (CID 16658850) is 2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid.
What is the SMILES notation for 2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid?
The canonical SMILES for 2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid is CCCC[C@H](NC(C)=O)C(=O)N1[C@H](C(N)=O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCCCN2C(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)C(c2ccccc2)NC(=O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid?
The InChIKey is FQRXFVRFLPZBPN-CCODETIKSA-N. The full InChI is InChI=1S/C58H69N9O10/c1-3-4-22-44(62-36(2)68)58(77)67-47(52(59)71)24-13-15-30-60-53(72)45(33-41-35-61-43-23-12-11-21-42(41)43)63-54(73)48-25-14-16-31-66(48)57(76)46(32-37-26-28-39(29-27-37)38-17-7-5-8-18-38)64-56(75)51(40-19-9-6-10-20-40)65-55(74)49(67)34-50(69)70/h5-12,17-21,23,26-29,35,44-49,51,61H,3-4,13-16,22,24-25,30-34H2,1-2H3,(H2,59,71)(H,60,72)(H,62,68)(H,63,73)(H,64,75)(H,65,74)(H,69,70)/t44-,45-,46+,47-,48?,49-,51?/m0/s1.
What are the key properties of 2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid?
2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid has a molecular weight of 1052.24 g/mol, XLogP of 4.35, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,9S,11S,18S)-10-[(2S)-2-acetamidohexanoyl]-11-carbamoyl-18-(1H-indol-3-ylmethyl)-2,5,8,17,20-pentaoxo-6-phenyl-3-[(4-phenylphenyl)methyl]-1,4,7,10,16,19-hexazabicyclo[19.4.0]pentacosan-9-yl]acetic acid is sourced from PubChem (CID 16658850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).