(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide

C23H30N4O3 — CID 146257278

IUPAC(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(N)=O
InChIInChI=1S/C23H30N4O3/c24-13-4-3-11-19(22(25)29)26-23(30)20-12-6-14-27(20)21(28)15-17-9-5-8-16-7-1-2-10-18(16)17/h1-2,5,7-10,19-20H,3-4,6,11-15,24H2,(H2,25,29)(H,26,30)/t19-,20-/m0/s1
InChIKeyIAAKPYYXZFIUKN-PMACEKPBSA-N
MW410.52 g/mol
LogP1.47
Rot. Bonds9

About (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 146257278) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID146257278
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(N)=O
InChIInChI=1S/C23H30N4O3/c24-13-4-3-11-19(22(25)29)26-23(30)20-12-6-14-27(20)21(28)15-17-9-5-8-16-7-1-2-10-18(16)17/h1-2,5,7-10,19-20H,3-4,6,11-15,24H2,(H2,25,29)(H,26,30)/t19-,20-/m0/s1
InChIKeyIAAKPYYXZFIUKN-PMACEKPBSA-N
XLogP1.47
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[6-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 146257222
5-amino-4-[[6-amino-2-[[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 146257285
(2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 146257276
(2S)-N-[6-amino-1-[[1-[(1-amino-1-oxopent-4-yn-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 146257238
(2R)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2S)-1-(2-naphthalen-1-ylacetyl)pyrrolidin-2-yl]-2-oxoethyl]hexanamide
CID 148525996
(2S)-2-[[(2S)-2-[[(2R)-1-(6-aminohexanoyl)pyrrolidine-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 175943507
(2S)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-1-[6-(4-pyren-1-ylbutanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 101383467
(2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide
CID 87694577
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
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 146257226
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide
CID 175994243
(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 25090994

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (CID 146257278) is (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is IAAKPYYXZFIUKN-PMACEKPBSA-N. The full InChI is InChI=1S/C23H30N4O3/c24-13-4-3-11-19(22(25)29)26-23(30)20-12-6-14-27(20)21(28)15-17-9-5-8-16-7-1-2-10-18(16)17/h1-2,5,7-10,19-20H,3-4,6,11-15,24H2,(H2,25,29)(H,26,30)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146257278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).