(3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide

C32H59N5O3 — CID 167226879

IUPAC(3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide
SMILESC=C(CN(C)C(=C)C(CC1CCCCC1)N(C)C(=O)CN(C)C(=C)CN(C)C(=O)C(N)[C@@H](C)CC)OC(C)(C)C
InChIInChI=1S/C32H59N5O3/c1-13-23(2)30(33)31(39)36(11)20-24(3)34(9)22-29(38)37(12)28(19-27-17-15-14-16-18-27)26(5)35(10)21-25(4)40-32(6,7)8/h23,27-28,30H,3-5,13-22,33H2,1-2,6-12H3/t23-,28?,30?/m0/s1
InChIKeyVJAZQFCQIZBDEH-DMKQNKRNSA-N
MW561.86 g/mol
LogP4.84
Rot. Bonds16

About (3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide

(3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide (PubChem CID 167226879) has the molecular formula C32H59N5O3 and a molecular weight of 561.86 g/mol. Its IUPAC name is (3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide.

Molecular Properties

Compound Name(3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide
PubChem CID167226879
Molecular FormulaC32H59N5O3
Molecular Weight561.86 g/mol
Exact Mass561.46
IUPAC Name(3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide
SMILESC=C(CN(C)C(=C)C(CC1CCCCC1)N(C)C(=O)CN(C)C(=C)CN(C)C(=O)C(N)[C@@H](C)CC)OC(C)(C)C
InChIInChI=1S/C32H59N5O3/c1-13-23(2)30(33)31(39)36(11)20-24(3)34(9)22-29(38)37(12)28(19-27-17-15-14-16-18-27)26(5)35(10)21-25(4)40-32(6,7)8/h23,27-28,30H,3-5,13-22,33H2,1-2,6-12H3/t23-,28?,30?/m0/s1
InChIKeyVJAZQFCQIZBDEH-DMKQNKRNSA-N
XLogP4.84
TPSA82.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.86
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide?
The IUPAC name of (3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide (CID 167226879) is (3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide.
What is the SMILES notation for (3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide?
The canonical SMILES for (3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide is C=C(CN(C)C(=C)C(CC1CCCCC1)N(C)C(=O)CN(C)C(=C)CN(C)C(=O)C(N)[C@@H](C)CC)OC(C)(C)C.
What is the InChIKey of (3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide?
The InChIKey is VJAZQFCQIZBDEH-DMKQNKRNSA-N. The full InChI is InChI=1S/C32H59N5O3/c1-13-23(2)30(33)31(39)36(11)20-24(3)34(9)22-29(38)37(12)28(19-27-17-15-14-16-18-27)26(5)35(10)21-25(4)40-32(6,7)8/h23,27-28,30H,3-5,13-22,33H2,1-2,6-12H3/t23-,28?,30?/m0/s1.
What are the key properties of (3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide?
(3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide has a molecular weight of 561.86 g/mol, XLogP of 4.84, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-amino-N-[2-[[2-[[1-cyclohexyl-3-[methyl-[2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]amino]but-3-en-2-yl]-methylamino]-2-oxoethyl]-methylamino]prop-2-enyl]-N,3-dimethylpentanamide is sourced from PubChem (CID 167226879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).