(2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide

C20H34N4O3S — CID 155937509

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CCCCN
InChIInChI=1S/C20H34N4O3S/c1-28-12-10-17(22)19(26)24-18(13-15-7-3-2-4-8-15)20(27)23-16(14-25)9-5-6-11-21/h2-4,7-8,16-18,25H,5-6,9-14,21-22H2,1H3,(H,23,27)(H,24,26)/t16-,17-,18-/m0/s1
InChIKeyFDXIYFYLQLTGIJ-BZSNNMDCSA-N
MW410.58 g/mol
LogP0.40
Rot. Bonds14

About (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide (PubChem CID 155937509) has the molecular formula C20H34N4O3S and a molecular weight of 410.58 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide
PubChem CID155937509
Molecular FormulaC20H34N4O3S
Molecular Weight410.58 g/mol
Exact Mass410.24
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CCCCN
InChIInChI=1S/C20H34N4O3S/c1-28-12-10-17(22)19(26)24-18(13-15-7-3-2-4-8-15)20(27)23-16(14-25)9-5-6-11-21/h2-4,7-8,16-18,25H,5-6,9-14,21-22H2,1H3,(H,23,27)(H,24,26)/t16-,17-,18-/m0/s1
InChIKeyFDXIYFYLQLTGIJ-BZSNNMDCSA-N
XLogP0.40
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide with MolForge

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Related Compounds

Alacepril
CID 71992
Benzylpenicilloyl Polylysine
CID 45266800
N-Formyl-L-methionyl-L-leucyl-L-phenylalanine
CID 443295
Benzylpenicilloic acid
CID 445702
FTase inhibitor I
CID 132887
L-alanyl-L-phenylalanine
CID 96814
Phe-Met
CID 7010506
Methionylphenylalanine
CID 100048
Penilloic acid
CID 255293
Penicilloate
CID 98994
Fmlp ome
CID 122066
(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-3-methylbutanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid
CID 4369208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide (CID 155937509) is (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CCCCN.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide?
The InChIKey is FDXIYFYLQLTGIJ-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H34N4O3S/c1-28-12-10-17(22)19(26)24-18(13-15-7-3-2-4-8-15)20(27)23-16(14-25)9-5-6-11-21/h2-4,7-8,16-18,25H,5-6,9-14,21-22H2,1H3,(H,23,27)(H,24,26)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide has a molecular weight of 410.58 g/mol, XLogP of 0.40, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-hydroxyhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 155937509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).