(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide

C30H44N8O4 — CID 146257288

IUPAC(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-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](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C30H44N8O4/c1-37(24(27(32)40)14-7-17-35-30(33)34)29(42)23(13-4-5-16-31)36-28(41)25-15-8-18-38(25)26(39)19-21-11-6-10-20-9-2-3-12-22(20)21/h2-3,6,9-12,23-25H,4-5,7-8,13-19,31H2,1H3,(H2,32,40)(H,36,41)(H4,33,34,35)/t23-,24-,25-/m0/s1
InChIKeyJEHATWUEMDAARD-SDHOMARFSA-N
MW580.73 g/mol
LogP0.35
Rot. Bonds15

About (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 146257288) has the molecular formula C30H44N8O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-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-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID146257288
Molecular FormulaC30H44N8O4
Molecular Weight580.73 g/mol
Exact Mass580.35
IUPAC Name(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-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](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C30H44N8O4/c1-37(24(27(32)40)14-7-17-35-30(33)34)29(42)23(13-4-5-16-31)36-28(41)25-15-8-18-38(25)26(39)19-21-11-6-10-20-9-2-3-12-22(20)21/h2-3,6,9-12,23-25H,4-5,7-8,13-19,31H2,1H3,(H2,32,40)(H,36,41)(H4,33,34,35)/t23-,24-,25-/m0/s1
InChIKeyJEHATWUEMDAARD-SDHOMARFSA-N
XLogP0.35
TPSA203.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-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-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (CID 146257288) is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-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-5-(diaminomethylideneamino)-1-oxopentan-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-5-(diaminomethylideneamino)-1-oxopentan-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](CCCN=C(N)N)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is JEHATWUEMDAARD-SDHOMARFSA-N. The full InChI is InChI=1S/C30H44N8O4/c1-37(24(27(32)40)14-7-17-35-30(33)34)29(42)23(13-4-5-16-31)36-28(41)25-15-8-18-38(25)26(39)19-21-11-6-10-20-9-2-3-12-22(20)21/h2-3,6,9-12,23-25H,4-5,7-8,13-19,31H2,1H3,(H2,32,40)(H,36,41)(H4,33,34,35)/t23-,24-,25-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 580.73 g/mol, XLogP of 0.35, 15 rotatable bonds, 5 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-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146257288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).