(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide

C14H27N5O4 — CID 54767552

IUPAC(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C14H27N5O4/c1-8(12(16)21)18-14(23)11(6-4-5-7-15)19-13(22)9(2)17-10(3)20/h8-9,11H,4-7,15H2,1-3H3,(H2,16,21)(H,17,20)(H,18,23)(H,19,22)/t8-,9-,11-/m0/s1
InChIKeyCVPQJYNEBFCCSM-QXEWZRGKSA-N
MW329.40 g/mol
LogP-1.89
Rot. Bonds10

About (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide (PubChem CID 54767552) has the molecular formula C14H27N5O4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide
PubChem CID54767552
Molecular FormulaC14H27N5O4
Molecular Weight329.40 g/mol
Exact Mass329.21
IUPAC Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C14H27N5O4/c1-8(12(16)21)18-14(23)11(6-4-5-7-15)19-13(22)9(2)17-10(3)20/h8-9,11H,4-7,15H2,1-3H3,(H2,16,21)(H,17,20)(H,18,23)(H,19,22)/t8-,9-,11-/m0/s1
InChIKeyCVPQJYNEBFCCSM-QXEWZRGKSA-N
XLogP-1.89
TPSA156.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide (CID 54767552) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide is CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?
The InChIKey is CVPQJYNEBFCCSM-QXEWZRGKSA-N. The full InChI is InChI=1S/C14H27N5O4/c1-8(12(16)21)18-14(23)11(6-4-5-7-15)19-13(22)9(2)17-10(3)20/h8-9,11H,4-7,15H2,1-3H3,(H2,16,21)(H,17,20)(H,18,23)(H,19,22)/t8-,9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide has a molecular weight of 329.40 g/mol, XLogP of -1.89, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 54767552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).