(2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide

C24H36N4O2S — CID 71551567

IUPAC(2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccc(CCCN)s1
InChIInChI=1S/C24H36N4O2S/c1-17(2)15-21(26)23(29)28-22(16-18-7-4-3-5-8-18)24(30)27-14-12-20-11-10-19(31-20)9-6-13-25/h3-5,7-8,10-11,17,21-22H,6,9,12-16,25-26H2,1-2H3,(H,27,30)(H,28,29)/t21-,22-/m0/s1
InChIKeyWCQHAGGSUXUEJL-VXKWHMMOSA-N
MW444.65 g/mol
LogP2.40
Rot. Bonds13

About (2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide

(2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide (PubChem CID 71551567) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
PubChem CID71551567
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC Name(2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccc(CCCN)s1
InChIInChI=1S/C24H36N4O2S/c1-17(2)15-21(26)23(29)28-22(16-18-7-4-3-5-8-18)24(30)27-14-12-20-11-10-19(31-20)9-6-13-25/h3-5,7-8,10-11,17,21-22H,6,9,12-16,25-26H2,1-2H3,(H,27,30)(H,28,29)/t21-,22-/m0/s1
InChIKeyWCQHAGGSUXUEJL-VXKWHMMOSA-N
XLogP2.40
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 71551503
(2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide
CID 71551566
(2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide
CID 71551448
2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid
CID 53380797
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18299804
6-amino-2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22702721
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18299744
(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid
CID 166830182
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18298607
2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18222179

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide (CID 71551567) is (2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccc(CCCN)s1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
The InChIKey is WCQHAGGSUXUEJL-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H36N4O2S/c1-17(2)15-21(26)23(29)28-22(16-18-7-4-3-5-8-18)24(30)27-14-12-20-11-10-19(31-20)9-6-13-25/h3-5,7-8,10-11,17,21-22H,6,9,12-16,25-26H2,1-2H3,(H,27,30)(H,28,29)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
(2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide has a molecular weight of 444.65 g/mol, XLogP of 2.40, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 71551567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).