(2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

C21H38N4O2S — CID 71551503

IUPAC(2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)NCCc1ccc(CCCN)s1
InChIInChI=1S/C21H38N4O2S/c1-14(2)12-18(23)20(26)25-19(13-15(3)4)21(27)24-11-9-17-8-7-16(28-17)6-5-10-22/h7-8,14-15,18-19H,5-6,9-13,22-23H2,1-4H3,(H,24,27)(H,25,26)/t18-,19+/m0/s1
InChIKeyUBHYYHLWPJXUFZ-RBUKOAKNSA-N
MW410.63 g/mol
LogP2.20
Rot. Bonds13

About (2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

(2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 71551503) has the molecular formula C21H38N4O2S and a molecular weight of 410.63 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
PubChem CID71551503
Molecular FormulaC21H38N4O2S
Molecular Weight410.63 g/mol
Exact Mass410.27
IUPAC Name(2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)NCCc1ccc(CCCN)s1
InChIInChI=1S/C21H38N4O2S/c1-14(2)12-18(23)20(26)25-19(13-15(3)4)21(27)24-11-9-17-8-7-16(28-17)6-5-10-22/h7-8,14-15,18-19H,5-6,9-13,22-23H2,1-4H3,(H,24,27)(H,25,26)/t18-,19+/m0/s1
InChIKeyUBHYYHLWPJXUFZ-RBUKOAKNSA-N
XLogP2.20
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
CID 71551567
(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
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 163196517
(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
(2S)-2-amino-4-methyl-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]pentanamide;hydrochloride
CID 119802258
6-amino-2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]hexanoic acid
CID 22706427
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-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide
CID 21063803
(2S)-2,6-diamino-N-[(2S)-1-(3-hydroxysulfanylpropylamino)-4-methyl-1-oxopentan-2-yl]hexanamide
CID 118028297
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 7282367
(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid;(2R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 139248299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (CID 71551503) is (2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)NCCc1ccc(CCCN)s1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The InChIKey is UBHYYHLWPJXUFZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H38N4O2S/c1-14(2)12-18(23)20(26)25-19(13-15(3)4)21(27)24-11-9-17-8-7-16(28-17)6-5-10-22/h7-8,14-15,18-19H,5-6,9-13,22-23H2,1-4H3,(H,24,27)(H,25,26)/t18-,19+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
(2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 410.63 g/mol, XLogP of 2.20, 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-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 71551503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).