(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

C27H38N4O5 — CID 162673206

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1cccc2ccccc12)C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C27H38N4O5/c1-6-16(4)23(26(34)29-17(5)27(35)36)31-25(33)22(15(2)3)30-24(32)21(28)14-19-12-9-11-18-10-7-8-13-20(18)19/h7-13,15-17,21-23H,6,14,28H2,1-5H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)/t16-,17-,21-,22-,23-/m0/s1
InChIKeyVBVFGRGSERWKEU-IUCIOQMXSA-N
MW498.62 g/mol
LogP1.97
Rot. Bonds12

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 162673206) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
PubChem CID162673206
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1cccc2ccccc12)C(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C27H38N4O5/c1-6-16(4)23(26(34)29-17(5)27(35)36)31-25(33)22(15(2)3)30-24(32)21(28)14-19-12-9-11-18-10-7-8-13-20(18)19/h7-13,15-17,21-23H,6,14,28H2,1-5H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)/t16-,17-,21-,22-,23-/m0/s1
InChIKeyVBVFGRGSERWKEU-IUCIOQMXSA-N
XLogP1.97
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (CID 162673206) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1cccc2ccccc12)C(C)C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The InChIKey is VBVFGRGSERWKEU-IUCIOQMXSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-6-16(4)23(26(34)29-17(5)27(35)36)31-25(33)22(15(2)3)30-24(32)21(28)14-19-12-9-11-18-10-7-8-13-20(18)19/h7-13,15-17,21-23H,6,14,28H2,1-5H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)/t16-,17-,21-,22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 498.62 g/mol, XLogP of 1.97, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 162673206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).