N-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide

C50H64N10O7 — CID 89098577

IUPACN-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide
SMILESCN[C@H](Cc1ccccc1)C(=O)NC(Cc1cccc2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCCC1C=O
InChIInChI=1S/C50H64N10O7/c1-33(62)56-43(30-35-17-7-4-8-18-35)47(65)58-41(49(67)60-28-14-22-38(60)32-61)25-13-26-54-45(63)40(24-12-27-55-50(51)52)57-48(66)44(31-37-21-11-20-36-19-9-10-23-39(36)37)59-46(64)42(53-2)29-34-15-5-3-6-16-34/h3-11,15-21,23,32,38,40-44,53H,12-14,22,24-31H2,1-2H3,(H,54,63)(H,56,62)(H,57,66)(H,58,65)(H,59,64)(H4,51,52,55)/t38?,40?,41-,42+,43-,44?/m0/s1
InChIKeyWNIKKDROTUPFBV-OWURIFOSSA-N
MW917.13 g/mol
LogP1.55
Rot. Bonds25

About N-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide

N-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide (PubChem CID 89098577) has the molecular formula C50H64N10O7 and a molecular weight of 917.13 g/mol. Its IUPAC name is N-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide.

Molecular Properties

Compound NameN-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide
PubChem CID89098577
Molecular FormulaC50H64N10O7
Molecular Weight917.13 g/mol
Exact Mass916.50
IUPAC NameN-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide
SMILESCN[C@H](Cc1ccccc1)C(=O)NC(Cc1cccc2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCCC1C=O
InChIInChI=1S/C50H64N10O7/c1-33(62)56-43(30-35-17-7-4-8-18-35)47(65)58-41(49(67)60-28-14-22-38(60)32-61)25-13-26-54-45(63)40(24-12-27-55-50(51)52)57-48(66)44(31-37-21-11-20-36-19-9-10-23-39(36)37)59-46(64)42(53-2)29-34-15-5-3-6-16-34/h3-11,15-21,23,32,38,40-44,53H,12-14,22,24-31H2,1-2H3,(H,54,63)(H,56,62)(H,57,66)(H,58,65)(H,59,64)(H4,51,52,55)/t38?,40?,41-,42+,43-,44?/m0/s1
InChIKeyWNIKKDROTUPFBV-OWURIFOSSA-N
XLogP1.55
TPSA259.31 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.13
LogP ≤ 51.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Related Compounds

(3R)-N-[1-[[1-[[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 89023386
(4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 173357645
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 140672805
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10213165
naphthalen-1-yl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 70524230
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18245712
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 134826482
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71717364
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 155925941
(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 25089541
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10677181

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide?
The IUPAC name of N-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide (CID 89098577) is N-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide.
What is the SMILES notation for N-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide?
The canonical SMILES for N-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide is CN[C@H](Cc1ccccc1)C(=O)NC(Cc1cccc2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCCC1C=O.
What is the InChIKey of N-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide?
The InChIKey is WNIKKDROTUPFBV-OWURIFOSSA-N. The full InChI is InChI=1S/C50H64N10O7/c1-33(62)56-43(30-35-17-7-4-8-18-35)47(65)58-41(49(67)60-28-14-22-38(60)32-61)25-13-26-54-45(63)40(24-12-27-55-50(51)52)57-48(66)44(31-37-21-11-20-36-19-9-10-23-39(36)37)59-46(64)42(53-2)29-34-15-5-3-6-16-34/h3-11,15-21,23,32,38,40-44,53H,12-14,22,24-31H2,1-2H3,(H,54,63)(H,56,62)(H,57,66)(H,58,65)(H,59,64)(H4,51,52,55)/t38?,40?,41-,42+,43-,44?/m0/s1.
What are the key properties of N-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide?
N-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide has a molecular weight of 917.13 g/mol, XLogP of 1.55, 25 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-formylpyrrolidin-1-yl)-5-oxopentyl]-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanamide is sourced from PubChem (CID 89098577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).