(2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide

C32H46N4O4S — CID 46233170

IUPAC(2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H](CSC[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)Cc1ccccc1)C(C)C
InChIInChI=1S/C32H46N4O4S/c1-21(2)27(31(39)33-5)35-29(37)25(17-23-13-9-7-10-14-23)19-41-20-26(18-24-15-11-8-12-16-24)30(38)36-28(22(3)4)32(40)34-6/h7-16,21-22,25-28H,17-20H2,1-6H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t25-,26-,27+,28+/m1/s1
InChIKeyYTJMJNZAXOKXEQ-VIJSPRBVSA-N
MW582.81 g/mol
LogP3.21
Rot. Bonds16

About (2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 46233170) has the molecular formula C32H46N4O4S and a molecular weight of 582.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide
PubChem CID46233170
Molecular FormulaC32H46N4O4S
Molecular Weight582.81 g/mol
Exact Mass582.32
IUPAC Name(2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H](CSC[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)Cc1ccccc1)C(C)C
InChIInChI=1S/C32H46N4O4S/c1-21(2)27(31(39)33-5)35-29(37)25(17-23-13-9-7-10-14-23)19-41-20-26(18-24-15-11-8-12-16-24)30(38)36-28(22(3)4)32(40)34-6/h7-16,21-22,25-28H,17-20H2,1-6H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t25-,26-,27+,28+/m1/s1
InChIKeyYTJMJNZAXOKXEQ-VIJSPRBVSA-N
XLogP3.21
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.81
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide (CID 46233170) is (2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide is CNC(=O)[C@@H](NC(=O)[C@@H](CSC[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)Cc1ccccc1)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide?
The InChIKey is YTJMJNZAXOKXEQ-VIJSPRBVSA-N. The full InChI is InChI=1S/C32H46N4O4S/c1-21(2)27(31(39)33-5)35-29(37)25(17-23-13-9-7-10-14-23)19-41-20-26(18-24-15-11-8-12-16-24)30(38)36-28(22(3)4)32(40)34-6/h7-16,21-22,25-28H,17-20H2,1-6H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t25-,26-,27+,28+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide?
(2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 582.81 g/mol, XLogP of 3.21, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-oxopropyl]sulfanylpropanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 46233170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).