(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide

C20H33N3O4S — CID 157346241

IUPAC(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide
SMILESCC(C)C(=O)[C@H](CN)NC(=O)[C@@H](CC(=O)C(CCN)Cc1ccsc1)C(C)O
InChIInChI=1S/C20H33N3O4S/c1-12(2)19(26)17(10-22)23-20(27)16(13(3)24)9-18(25)15(4-6-21)8-14-5-7-28-11-14/h5,7,11-13,15-17,24H,4,6,8-10,21-22H2,1-3H3,(H,23,27)/t13?,15?,16-,17-/m0/s1
InChIKeyBGZRYMLPAIABEJ-KMZOKZLKSA-N
MW411.57 g/mol
LogP0.88
Rot. Bonds13

About (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide

(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide (PubChem CID 157346241) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide.

Molecular Properties

Compound Name(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide
PubChem CID157346241
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Name(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide
SMILESCC(C)C(=O)[C@H](CN)NC(=O)[C@@H](CC(=O)C(CCN)Cc1ccsc1)C(C)O
InChIInChI=1S/C20H33N3O4S/c1-12(2)19(26)17(10-22)23-20(27)16(13(3)24)9-18(25)15(4-6-21)8-14-5-7-28-11-14/h5,7,11-13,15-17,24H,4,6,8-10,21-22H2,1-3H3,(H,23,27)/t13?,15?,16-,17-/m0/s1
InChIKeyBGZRYMLPAIABEJ-KMZOKZLKSA-N
XLogP0.88
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide
CID 158153804
(2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide
CID 160674900
(2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide
CID 147640199
(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide
CID 157109790
4-methyl-2-(propan-2-ylamino)-1-thiophen-3-ylpentan-3-one
CID 59838371
6-amino-3-methyl-1-thiophen-3-ylhexan-2-one
CID 116613568
(2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide
CID 134219529
2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide
CID 126693578
3-hydroxy-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 43183385
4-amino-3-methoxy-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 103155651
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide
CID 147474928
3-amino-2-phenyl-N-(1-thiophen-3-ylpropan-2-yl)propanamide
CID 62877508

Frequently Asked Questions

What is the IUPAC name of (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide?
The IUPAC name of (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide (CID 157346241) is (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide.
What is the SMILES notation for (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide?
The canonical SMILES for (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide is CC(C)C(=O)[C@H](CN)NC(=O)[C@@H](CC(=O)C(CCN)Cc1ccsc1)C(C)O.
What is the InChIKey of (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide?
The InChIKey is BGZRYMLPAIABEJ-KMZOKZLKSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-12(2)19(26)17(10-22)23-20(27)16(13(3)24)9-18(25)15(4-6-21)8-14-5-7-28-11-14/h5,7,11-13,15-17,24H,4,6,8-10,21-22H2,1-3H3,(H,23,27)/t13?,15?,16-,17-/m0/s1.
What are the key properties of (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide?
(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide has a molecular weight of 411.57 g/mol, XLogP of 0.88, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide is sourced from PubChem (CID 157346241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).