phenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate

C30H41N9O7 — CID 22862332

IUPACphenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate
SMILESNCC(CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccccc1
InChIInChI=1S/C30H41N9O7/c31-18-19(29(43)46-22-6-2-1-3-7-22)10-15-23(32)28(42)38-17-5-9-25(38)27(41)37-24(8-4-16-35-30(33)34)26(40)36-20-11-13-21(14-12-20)39(44)45/h1-3,6-7,11-14,19,23-25H,4-5,8-10,15-18,31-32H2,(H,36,40)(H,37,41)(H4,33,34,35)/t19?,23-,24+,25+/m1/s1
InChIKeyWUUQRRQGGAFDEV-YXEUUWGCSA-N
MW639.71 g/mol
LogP0.35
Rot. Bonds16

About phenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate

phenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate (PubChem CID 22862332) has the molecular formula C30H41N9O7 and a molecular weight of 639.71 g/mol. Its IUPAC name is phenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate.

Molecular Properties

Compound Namephenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate
PubChem CID22862332
Molecular FormulaC30H41N9O7
Molecular Weight639.71 g/mol
Exact Mass639.31
IUPAC Namephenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate
SMILESNCC(CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccccc1
InChIInChI=1S/C30H41N9O7/c31-18-19(29(43)46-22-6-2-1-3-7-22)10-15-23(32)28(42)38-17-5-9-25(38)27(41)37-24(8-4-16-35-30(33)34)26(40)36-20-11-13-21(14-12-20)39(44)45/h1-3,6-7,11-14,19,23-25H,4-5,8-10,15-18,31-32H2,(H,36,40)(H,37,41)(H4,33,34,35)/t19?,23-,24+,25+/m1/s1
InChIKeyWUUQRRQGGAFDEV-YXEUUWGCSA-N
XLogP0.35
TPSA264.39 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 50.35
H-Bond Donors ≤ 56
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide
CID 134692536
(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 15060326
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15021807
(2R)-N-[(2R)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
CID 98465647
methyl 4-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-oxobutanoate;hydrochloride
CID 163332368
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 70180367
benzyl (2S)-2-[[(2S)-5-(carbamoylamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 57353963
5-(diaminomethylideneamino)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid;4-nitroaniline
CID 175418530
(2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 69465411
N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide
CID 146257264
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344
(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 133126658

Frequently Asked Questions

What is the IUPAC name of phenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate?
The IUPAC name of phenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate (CID 22862332) is phenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate.
What is the SMILES notation for phenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate?
The canonical SMILES for phenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate is NCC(CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate?
The InChIKey is WUUQRRQGGAFDEV-YXEUUWGCSA-N. The full InChI is InChI=1S/C30H41N9O7/c31-18-19(29(43)46-22-6-2-1-3-7-22)10-15-23(32)28(42)38-17-5-9-25(38)27(41)37-24(8-4-16-35-30(33)34)26(40)36-20-11-13-21(14-12-20)39(44)45/h1-3,6-7,11-14,19,23-25H,4-5,8-10,15-18,31-32H2,(H,36,40)(H,37,41)(H4,33,34,35)/t19?,23-,24+,25+/m1/s1.
What are the key properties of phenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate?
phenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate has a molecular weight of 639.71 g/mol, XLogP of 0.35, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate is sourced from PubChem (CID 22862332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).