(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

C29H42N6O4 — CID 146257222

IUPAC(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
SMILESNCCCCC(NC(=O)C(CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(N)=O
InChIInChI=1S/C29H42N6O4/c30-16-5-3-13-23(27(32)37)33-28(38)24(14-4-6-17-31)34-29(39)25-15-8-18-35(25)26(36)19-21-11-7-10-20-9-1-2-12-22(20)21/h1-2,7,9-12,23-25H,3-6,8,13-19,30-31H2,(H2,32,37)(H,33,38)(H,34,39)/t23?,24?,25-/m0/s1
InChIKeyWXTCXUUETPOGFS-STEQJIOHSA-N
MW538.69 g/mol
LogP1.09
Rot. Bonds15

About (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

(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 (PubChem CID 146257222) has the molecular formula C29H42N6O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146257222
Molecular FormulaC29H42N6O4
Molecular Weight538.69 g/mol
Exact Mass538.33
IUPAC Name(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
SMILESNCCCCC(NC(=O)C(CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(N)=O
InChIInChI=1S/C29H42N6O4/c30-16-5-3-13-23(27(32)37)33-28(38)24(14-4-6-17-31)34-29(39)25-15-8-18-35(25)26(36)19-21-11-7-10-20-9-1-2-12-22(20)21/h1-2,7,9-12,23-25H,3-6,8,13-19,30-31H2,(H2,32,37)(H,33,38)(H,34,39)/t23?,24?,25-/m0/s1
InChIKeyWXTCXUUETPOGFS-STEQJIOHSA-N
XLogP1.09
TPSA173.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

Tabimorelin
CID 9810101
Methyl-phe-pro-amino-cyclohexylglycine
CID 448763
N-(3-((4-((3-Aminopropyl)amino)butyl)amino)propyl)-1-naphthaleneacetamide
CID 129695
KB R8301
CID 10047585
(3S,6S,10aS)-6-[(2S)-2-(methylamino)propanamido]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138069
cyclo[Asu(NHOH)(NHOH)-Phe-Phe-D-Pro]
CID 6917986
(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 6918762
N-(1-Napthalenecarbonyl)-Gly-boroPro
CID 15951636
(3S,6S,10aS)-6-[(2S)-2-aminobutanamido]-N-[(R)-naphthalen-2-yl(phenyl)methyl]-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138063
(3S,6S,10aS)-6-[(2S)-2-aminobutanamido]-N-[(S)-naphthalen-2-yl(phenyl)methyl]-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138064
H-Pro-Phe-Phe-NH2
CID 44611435
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 146257295

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCCCCC(NC(=O)C(CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(N)=O.
What is the InChIKey of (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?
The InChIKey is WXTCXUUETPOGFS-STEQJIOHSA-N. The full InChI is InChI=1S/C29H42N6O4/c30-16-5-3-13-23(27(32)37)33-28(38)24(14-4-6-17-31)34-29(39)25-15-8-18-35(25)26(36)19-21-11-7-10-20-9-1-2-12-22(20)21/h1-2,7,9-12,23-25H,3-6,8,13-19,30-31H2,(H2,32,37)(H,33,38)(H,34,39)/t23?,24?,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 538.69 g/mol, XLogP of 1.09, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146257222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).