(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide

C27H37N5O4 — CID 162662093

IUPAC(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESC[C@@H](C(N)=O)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C27H37N5O4/c1-18(25(29)34)31(2)27(36)22(13-5-6-15-28)30-26(35)23-14-8-16-32(23)24(33)17-20-11-7-10-19-9-3-4-12-21(19)20/h3-4,7,9-12,18,22-23H,5-6,8,13-17,28H2,1-2H3,(H2,29,34)(H,30,35)/t18-,22-,23-/m0/s1
InChIKeyHSACEHMBPJSASV-TZYHBYERSA-N
MW495.62 g/mol
LogP1.32
Rot. Bonds11

About (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 162662093) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID162662093
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESC[C@@H](C(N)=O)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C27H37N5O4/c1-18(25(29)34)31(2)27(36)22(13-5-6-15-28)30-26(35)23-14-8-16-32(23)24(33)17-20-11-7-10-19-9-3-4-12-21(19)20/h3-4,7,9-12,18,22-23H,5-6,8,13-17,28H2,1-2H3,(H2,29,34)(H,30,35)/t18-,22-,23-/m0/s1
InChIKeyHSACEHMBPJSASV-TZYHBYERSA-N
XLogP1.32
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Gramicidin S
CID 73357
Tabimorelin
CID 9810101
Methyl-phe-pro-amino-cyclohexylglycine
CID 448763
AC-(D)Phe-pro-borolys-OH
CID 5288064
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
1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide
CID 4369343
cyclo[Asu(NHOH)(NHOH)-Phe-Phe-D-Pro]
CID 6917986
(2S)-N-[(1S)-1-(4-aminocyclohexyl)-3-(methylamino)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 10322542
(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
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (CID 162662093) is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide is C[C@@H](C(N)=O)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is HSACEHMBPJSASV-TZYHBYERSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-18(25(29)34)31(2)27(36)22(13-5-6-15-28)30-26(35)23-14-8-16-32(23)24(33)17-20-11-7-10-19-9-3-4-12-21(19)20/h3-4,7,9-12,18,22-23H,5-6,8,13-17,28H2,1-2H3,(H2,29,34)(H,30,35)/t18-,22-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 1.32, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 162662093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).