(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide

C28H49N5O7 — CID 56849696

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC1CCCCC1)C(C)C
InChIInChI=1S/C28H49N5O7/c1-16(2)12-22(26(38)31-21(14-34)13-20-10-8-7-9-11-20)32-28(40)24(17(3)4)33-25(37)18(5)29-27(39)23(15-35)30-19(6)36/h14,16-18,20-24,35H,7-13,15H2,1-6H3,(H,29,39)(H,30,36)(H,31,38)(H,32,40)(H,33,37)/t18-,21-,22-,23-,24-/m0/s1
InChIKeyQJDVBNNDENLRSC-NHKCCNDQSA-N
MW567.73 g/mol
LogP0.31
Rot. Bonds16

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 56849696) has the molecular formula C28H49N5O7 and a molecular weight of 567.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide
PubChem CID56849696
Molecular FormulaC28H49N5O7
Molecular Weight567.73 g/mol
Exact Mass567.36
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC1CCCCC1)C(C)C
InChIInChI=1S/C28H49N5O7/c1-16(2)12-22(26(38)31-21(14-34)13-20-10-8-7-9-11-20)32-28(40)24(17(3)4)33-25(37)18(5)29-27(39)23(15-35)30-19(6)36/h14,16-18,20-24,35H,7-13,15H2,1-6H3,(H,29,39)(H,30,36)(H,31,38)(H,32,40)(H,33,37)/t18-,21-,22-,23-,24-/m0/s1
InChIKeyQJDVBNNDENLRSC-NHKCCNDQSA-N
XLogP0.31
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 50.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide (CID 56849696) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC1CCCCC1)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide?
The InChIKey is QJDVBNNDENLRSC-NHKCCNDQSA-N. The full InChI is InChI=1S/C28H49N5O7/c1-16(2)12-22(26(38)31-21(14-34)13-20-10-8-7-9-11-20)32-28(40)24(17(3)4)33-25(37)18(5)29-27(39)23(15-35)30-19(6)36/h14,16-18,20-24,35H,7-13,15H2,1-6H3,(H,29,39)(H,30,36)(H,31,38)(H,32,40)(H,33,37)/t18-,21-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 567.73 g/mol, XLogP of 0.31, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 56849696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).