(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

C29H42N8O4 — CID 146257295

IUPAC(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
SMILESC1C[C@H](N(C1)C(=O)CC2=CC=CC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N
InChIInChI=1S/C29H42N8O4/c30-15-4-3-12-23(27(40)35-22(26(31)39)13-6-16-34-29(32)33)36-28(41)24-14-7-17-37(24)25(38)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,22-24H,3-4,6-7,12-18,30H2,(H2,31,39)(H,35,40)(H,36,41)(H4,32,33,34)/t22-,23-,24-/m0/s1
InChIKeyZEDRJAYWKIOVIG-HJOGWXRNSA-N
MW566.70 g/mol
LogP0.10
Rot. Bonds15

About (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

(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 (PubChem CID 146257295) has the molecular formula C29H42N8O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146257295
Molecular FormulaC29H42N8O4
Molecular Weight566.70 g/mol
Exact Mass566.33
IUPAC Name(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
SMILESC1C[C@H](N(C1)C(=O)CC2=CC=CC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N
InChIInChI=1S/C29H42N8O4/c30-15-4-3-12-23(27(40)35-22(26(31)39)13-6-16-34-29(32)33)36-28(41)24-14-7-17-37(24)25(38)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,22-24H,3-4,6-7,12-18,30H2,(H2,31,39)(H,35,40)(H,36,41)(H4,32,33,34)/t22-,23-,24-/m0/s1
InChIKeyZEDRJAYWKIOVIG-HJOGWXRNSA-N
XLogP0.10
TPSA212.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity924

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 50.10
H-Bond Donors ≤ 56
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'}

Analyze (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 with MolForge

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Related Compounds

Phe-leu-phe-gln-pro-gln-arg-phe-amide
CID 9854861
H-Phe-Gln-Pro-Gln-Arg-Phe-NH2
CID 10101954
cyclo[Ala-Nle-D-Pro-Pro-Arg-Phe-Phe-Arg]
CID 145954663
cyclo[Ala-Nle-D-Pro-Pro-Arg-Phe-Phe-Dap]
CID 145954673
cyclo[Ala-Nle-D-Pro-Pro-Arg-Phe-hPhe-Dap]
CID 145956526
N~2~-(naphthalen-2-ylcarbonyl)-L-lysyl-N-[(1S)-4-carbamimidamido-1-formylbutyl]-L-lysinamide
CID 24971344
Capped tripeptide aldehyde inhibitor, 10
CID 24971348
N-{[(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]pyrrolidin-2-yl]methyl}naphthalene-1-carboxamide
CID 25218683
cyclo(-D-Ala-D-Arg-L-Arg-L-Nal-Gly-)
CID 44418868
H-Ala-Pro-Phe-Phe-NH2
CID 46229263
Ac-Phe-Leu-Phe-Arg-Pro-Arg-Asn-NH2
CID 10102480
H-Leu-Phe-Gln-Pro-Gln-Arg-Phe-NH2
CID 10328479

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C1C[C@H](N(C1)C(=O)CC2=CC=CC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N.
What is the InChIKey of (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?
The InChIKey is ZEDRJAYWKIOVIG-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H42N8O4/c30-15-4-3-12-23(27(40)35-22(26(31)39)13-6-16-34-29(32)33)36-28(41)24-14-7-17-37(24)25(38)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,22-24H,3-4,6-7,12-18,30H2,(H2,31,39)(H,35,40)(H,36,41)(H4,32,33,34)/t22-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 566.70 g/mol, XLogP of 0.10, 15 rotatable bonds, 6 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]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146257295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).