(2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate

C92H132Cl4N20O17 — CID 45141044

IUPAC(2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1Cl)C(=O)NCCNC(=O)CCN(CCCC[C@H](C(=O)NCCc1cc2ccccc2[nH]1)N(CCC(=O)NCCNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1Cl)CCC(=O)NCCNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1Cl)CCC(=O)NCCNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1Cl
InChIInChI=1S/C92H132Cl4N20O17/c93-70-26-6-1-22-65(70)60-130-89(126)111-75(31-11-16-41-97)84(121)106-50-46-101-80(117)37-55-115(56-38-81(118)102-47-51-107-85(122)76(32-12-17-42-98)112-90(127)131-61-66-23-2-7-27-71(66)94)54-20-15-35-79(88(125)105-45-36-69-59-64-21-5-10-30-74(64)110-69)116(57-39-82(119)103-48-52-108-86(123)77(33-13-18-43-99)113-91(128)132-62-67-24-3-8-28-72(67)95)58-40-83(120)104-49-53-109-87(124)78(34-14-19-44-100)114-92(129)133-63-68-25-4-9-29-73(68)96/h1-10,21-30,59,75-79,110H,11-20,31-58,60-63,97-100H2,(H,101,117)(H,102,118)(H,103,119)(H,104,120)(H,105,125)(H,106,121)(H,107,122)(H,108,123)(H,109,124)(H,111,126)(H,112,127)(H,113,128)(H,114,129)/t75-,76-,77-,78-,79+/m0/s1
InChIKeyRODPPBRWEIRFKU-HKSPJPQASA-N
MW1932.00 g/mol
LogP6.77
Rot. Bonds66

About (2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate

(2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 45141044) has the molecular formula C92H132Cl4N20O17 and a molecular weight of 1932.00 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate
PubChem CID45141044
Molecular FormulaC92H132Cl4N20O17
Molecular Weight1932.00 g/mol
Exact Mass1928.88
IUPAC Name(2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1Cl)C(=O)NCCNC(=O)CCN(CCCC[C@H](C(=O)NCCc1cc2ccccc2[nH]1)N(CCC(=O)NCCNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1Cl)CCC(=O)NCCNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1Cl)CCC(=O)NCCNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1Cl
InChIInChI=1S/C92H132Cl4N20O17/c93-70-26-6-1-22-65(70)60-130-89(126)111-75(31-11-16-41-97)84(121)106-50-46-101-80(117)37-55-115(56-38-81(118)102-47-51-107-85(122)76(32-12-17-42-98)112-90(127)131-61-66-23-2-7-27-71(66)94)54-20-15-35-79(88(125)105-45-36-69-59-64-21-5-10-30-74(64)110-69)116(57-39-82(119)103-48-52-108-86(123)77(33-13-18-43-99)113-91(128)132-62-67-24-3-8-28-72(67)95)58-40-83(120)104-49-53-109-87(124)78(34-14-19-44-100)114-92(129)133-63-68-25-4-9-29-73(68)96/h1-10,21-30,59,75-79,110H,11-20,31-58,60-63,97-100H2,(H,101,117)(H,102,118)(H,103,119)(H,104,120)(H,105,125)(H,106,121)(H,107,122)(H,108,123)(H,109,124)(H,111,126)(H,112,127)(H,113,128)(H,114,129)/t75-,76-,77-,78-,79+/m0/s1
InChIKeyRODPPBRWEIRFKU-HKSPJPQASA-N
XLogP6.77
TPSA541.57 Ų
H-Bond Donors18
H-Bond Acceptors23
Rotatable Bonds66
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001932.00
LogP ≤ 56.77
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

(2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate
CID 18654679
tert-butyl N-[(2S)-1-[2-[bis[2-[[(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethyl]amino]ethylamino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 42643619
benzyl N-[(2S)-6-amino-1-[[(2S)-6-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;dihydrochloride
CID 57398227
(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-(12-methoxydodecanoylamino)hexanoic acid
CID 54384463
4-amino-N-[2-(2-chlorophenyl)ethyl]butanamide;hydrochloride
CID 44818079
N-[2-(1H-indol-2-yl)ethyl]acetamide
CID 10465460
4-[[5-(butylcarbamoyl)-9-[(2-chlorophenyl)methoxycarbonylamino]-3-oxo-1-phenylnonan-2-yl]amino]-4-oxobutanoic acid
CID 157083608
3-amino-N-[2-(2-chlorophenyl)ethyl]propanamide
CID 94684846
3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 122065768
1-[2-(1H-indol-2-yl)ethyl]-3-propan-2-ylurea
CID 75385727
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of (2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate (CID 45141044) is (2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for (2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate is NCCCC[C@H](NC(=O)OCc1ccccc1Cl)C(=O)NCCNC(=O)CCN(CCCC[C@H](C(=O)NCCc1cc2ccccc2[nH]1)N(CCC(=O)NCCNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1Cl)CCC(=O)NCCNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1Cl)CCC(=O)NCCNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is RODPPBRWEIRFKU-HKSPJPQASA-N. The full InChI is InChI=1S/C92H132Cl4N20O17/c93-70-26-6-1-22-65(70)60-130-89(126)111-75(31-11-16-41-97)84(121)106-50-46-101-80(117)37-55-115(56-38-81(118)102-47-51-107-85(122)76(32-12-17-42-98)112-90(127)131-61-66-23-2-7-27-71(66)94)54-20-15-35-79(88(125)105-45-36-69-59-64-21-5-10-30-74(64)110-69)116(57-39-82(119)103-48-52-108-86(123)77(33-13-18-43-99)113-91(128)132-62-67-24-3-8-28-72(67)95)58-40-83(120)104-49-53-109-87(124)78(34-14-19-44-100)114-92(129)133-63-68-25-4-9-29-73(68)96/h1-10,21-30,59,75-79,110H,11-20,31-58,60-63,97-100H2,(H,101,117)(H,102,118)(H,103,119)(H,104,120)(H,105,125)(H,106,121)(H,107,122)(H,108,123)(H,109,124)(H,111,126)(H,112,127)(H,113,128)(H,114,129)/t75-,76-,77-,78-,79+/m0/s1.
What are the key properties of (2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate?
(2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 1932.00 g/mol, XLogP of 6.77, 66 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-[(2S)-6-amino-1-[2-[3-[[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]-[(2R)-6-[bis[3-[2-[[(2S)-6-amino-2-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]amino]ethylamino]-3-oxopropyl]amino]-1-[2-(1H-indol-2-yl)ethylamino]-1-oxohexan-2-yl]amino]propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 45141044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).