(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate

C45H53ClN8O9 — CID 123879259

IUPAC(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
SMILESNC(=O)C(CCCCNC(=O)OCc1ccccc1Cl)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C45H53ClN8O9/c46-35-22-11-10-21-34(35)30-63-43(58)50-25-13-12-24-37(39(48)55)51-41(57)38(27-31-15-4-1-5-16-31)52-40(56)36(47)23-14-26-49-42(53-44(59)61-28-32-17-6-2-7-18-32)54-45(60)62-29-33-19-8-3-9-20-33/h1-11,15-22,36-38H,12-14,23-30,47H2,(H2,48,55)(H,50,58)(H,51,57)(H,52,56)(H2,49,53,54,59,60)
InChIKeyQBEYCWQGNVJUMN-UHFFFAOYSA-N
MW885.42 g/mol
LogP4.75
Rot. Bonds22

About (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate

(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 123879259) has the molecular formula C45H53ClN8O9 and a molecular weight of 885.42 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
PubChem CID123879259
Molecular FormulaC45H53ClN8O9
Molecular Weight885.42 g/mol
Exact Mass884.36
IUPAC Name(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
SMILESNC(=O)C(CCCCNC(=O)OCc1ccccc1Cl)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C45H53ClN8O9/c46-35-22-11-10-21-34(35)30-63-43(58)50-25-13-12-24-37(39(48)55)51-41(57)38(27-31-15-4-1-5-16-31)52-40(56)36(47)23-14-26-49-42(53-44(59)61-28-32-17-6-2-7-18-32)54-45(60)62-29-33-19-8-3-9-20-33/h1-11,15-22,36-38H,12-14,23-30,47H2,(H2,48,55)(H,50,58)(H,51,57)(H,52,56)(H2,49,53,54,59,60)
InChIKeyQBEYCWQGNVJUMN-UHFFFAOYSA-N
XLogP4.75
TPSA254.66 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.42
LogP ≤ 54.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate with MolForge

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Related Compounds

(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 123986804
(2-chlorophenyl)methyl N-[(5S)-6-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate
CID 144877795
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 162529568
benzyl N-[(5S)-6-amino-5-[[(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-oxohexyl]carbamate
CID 163688302
ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 162529580
benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 151841402
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
(2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate
CID 158122424
(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;tert-butyl (3R)-4-[[(2S)-1-amino-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-benzyl-4-oxobutanoate;(2-chlorophenyl)methyl N-[(5S)-5,6-diamino-6-oxohexyl]carbamate
CID 157381996
benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(oxan-4-yl)propanoyl]amino]-6-oxohexyl]carbamate
CID 151024679

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (CID 123879259) is (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is NC(=O)C(CCCCNC(=O)OCc1ccccc1Cl)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
The InChIKey is QBEYCWQGNVJUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53ClN8O9/c46-35-22-11-10-21-34(35)30-63-43(58)50-25-13-12-24-37(39(48)55)51-41(57)38(27-31-15-4-1-5-16-31)52-40(56)36(47)23-14-26-49-42(53-44(59)61-28-32-17-6-2-7-18-32)54-45(60)62-29-33-19-8-3-9-20-33/h1-11,15-22,36-38H,12-14,23-30,47H2,(H2,48,55)(H,50,58)(H,51,57)(H,52,56)(H2,49,53,54,59,60).
What are the key properties of (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?
(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 885.42 g/mol, XLogP of 4.75, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 123879259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).