(2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid

C32H43ClN8O9 — CID 11765423

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid
SMILESNCCCCCCC(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)O
InChIInChI=1S/C32H43ClN8O9/c33-23-15-13-21(14-16-23)19-25(28(43)38-24(30(45)46)11-8-18-36-32(35)40-41(48)49)39-29(44)26(37-27(42)12-6-1-2-7-17-34)20-50-31(47)22-9-4-3-5-10-22/h3-5,9-10,13-16,24-26H,1-2,6-8,11-12,17-20,34H2,(H,37,42)(H,38,43)(H,39,44)(H,45,46)(H3,35,36,40)/t24-,25+,26-/m0/s1
InChIKeyRVUHUYMICHRSNG-NXCFDTQHSA-N
MW719.20 g/mol
LogP1.06
Rot. Bonds22

About (2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid (PubChem CID 11765423) has the molecular formula C32H43ClN8O9 and a molecular weight of 719.20 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid
PubChem CID11765423
Molecular FormulaC32H43ClN8O9
Molecular Weight719.20 g/mol
Exact Mass718.28
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid
SMILESNCCCCCCC(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)O
InChIInChI=1S/C32H43ClN8O9/c33-23-15-13-21(14-16-23)19-25(28(43)38-24(30(45)46)11-8-18-36-32(35)40-41(48)49)39-29(44)26(37-27(42)12-6-1-2-7-17-34)20-50-31(47)22-9-4-3-5-10-22/h3-5,9-10,13-16,24-26H,1-2,6-8,11-12,17-20,34H2,(H,37,42)(H,38,43)(H,39,44)(H,45,46)(H3,35,36,40)/t24-,25+,26-/m0/s1
InChIKeyRVUHUYMICHRSNG-NXCFDTQHSA-N
XLogP1.06
TPSA270.47 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.20
LogP ≤ 51.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10008563
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 10528199
7-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]heptanamide
CID 59772207
2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 5057429
methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoate
CID 10814577
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307711
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18492054
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307471
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 10053918
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 18307481

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid (CID 11765423) is (2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid is NCCCCCCC(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid?
The InChIKey is RVUHUYMICHRSNG-NXCFDTQHSA-N. The full InChI is InChI=1S/C32H43ClN8O9/c33-23-15-13-21(14-16-23)19-25(28(43)38-24(30(45)46)11-8-18-36-32(35)40-41(48)49)39-29(44)26(37-27(42)12-6-1-2-7-17-34)20-50-31(47)22-9-4-3-5-10-22/h3-5,9-10,13-16,24-26H,1-2,6-8,11-12,17-20,34H2,(H,37,42)(H,38,43)(H,39,44)(H,45,46)(H3,35,36,40)/t24-,25+,26-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid?
(2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid has a molecular weight of 719.20 g/mol, XLogP of 1.06, 22 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-(7-aminoheptanoylamino)-3-benzoyloxypropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoic acid is sourced from PubChem (CID 11765423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).