(2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide

C31H51N5O6 — CID 10483535

IUPAC(2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C31H51N5O6/c1-19(2)15-24(32-21(5)38)26(39)35-31(8,9)29(42)34-25(16-20(3)4)27(40)36-30(6,7)28(41)33-23(18-37)17-22-13-11-10-12-14-22/h10-14,19-20,23-25,37H,15-18H2,1-9H3,(H,32,38)(H,33,41)(H,34,42)(H,35,39)(H,36,40)/t23-,24-,25-/m0/s1
InChIKeyKYTOQCVRVYQYDN-SDHOMARFSA-N
MW589.78 g/mol
LogP1.58
Rot. Bonds16

About (2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide

(2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 10483535) has the molecular formula C31H51N5O6 and a molecular weight of 589.78 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide
PubChem CID10483535
Molecular FormulaC31H51N5O6
Molecular Weight589.78 g/mol
Exact Mass589.38
IUPAC Name(2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C31H51N5O6/c1-19(2)15-24(32-21(5)38)26(39)35-31(8,9)29(42)34-25(16-20(3)4)27(40)36-30(6,7)28(41)33-23(18-37)17-22-13-11-10-12-14-22/h10-14,19-20,23-25,37H,15-18H2,1-9H3,(H,32,38)(H,33,41)(H,34,42)(H,35,39)(H,36,40)/t23-,24-,25-/m0/s1
InChIKeyKYTOQCVRVYQYDN-SDHOMARFSA-N
XLogP1.58
TPSA165.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 51.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide (CID 10483535) is (2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of (2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide?
The InChIKey is KYTOQCVRVYQYDN-SDHOMARFSA-N. The full InChI is InChI=1S/C31H51N5O6/c1-19(2)15-24(32-21(5)38)26(39)35-31(8,9)29(42)34-25(16-20(3)4)27(40)36-30(6,7)28(41)33-23(18-37)17-22-13-11-10-12-14-22/h10-14,19-20,23-25,37H,15-18H2,1-9H3,(H,32,38)(H,33,41)(H,34,42)(H,35,39)(H,36,40)/t23-,24-,25-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide?
(2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 589.78 g/mol, XLogP of 1.58, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[1-[[(2S)-1-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 10483535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).