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

C30H44N6O4 — CID 162671004

IUPAC(2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C30H44N6O4/c1-35(25(28(33)38)15-5-7-18-32)30(40)24(14-4-6-17-31)34-29(39)26-16-9-19-36(26)27(37)20-22-12-8-11-21-10-2-3-13-23(21)22/h2-3,8,10-13,24-26H,4-7,9,14-20,31-32H2,1H3,(H2,33,38)(H,34,39)/t24-,25-,26-/m0/s1
InChIKeyAIYTUHUAFMZIKZ-GSDHBNRESA-N
MW552.72 g/mol
LogP1.43
Rot. Bonds15

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

(2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 162671004) has the molecular formula C30H44N6O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-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)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID162671004
Molecular FormulaC30H44N6O4
Molecular Weight552.72 g/mol
Exact Mass552.34
IUPAC Name(2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C30H44N6O4/c1-35(25(28(33)38)15-5-7-18-32)30(40)24(14-4-6-17-31)34-29(39)26-16-9-19-36(26)27(37)20-22-12-8-11-21-10-2-3-13-23(21)22/h2-3,8,10-13,24-26H,4-7,9,14-20,31-32H2,1H3,(H2,33,38)(H,34,39)/t24-,25-,26-/m0/s1
InChIKeyAIYTUHUAFMZIKZ-GSDHBNRESA-N
XLogP1.43
TPSA164.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-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)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (CID 162671004) is (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-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)-1,6-diamino-1-oxohexan-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)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide is CN(C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is AIYTUHUAFMZIKZ-GSDHBNRESA-N. The full InChI is InChI=1S/C30H44N6O4/c1-35(25(28(33)38)15-5-7-18-32)30(40)24(14-4-6-17-31)34-29(39)26-16-9-19-36(26)27(37)20-22-12-8-11-21-10-2-3-13-23(21)22/h2-3,8,10-13,24-26H,4-7,9,14-20,31-32H2,1H3,(H2,33,38)(H,34,39)/t24-,25-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 552.72 g/mol, XLogP of 1.43, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 162671004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).