(2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

C33H49N3O3 — CID 11548330

IUPAC(2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCC(C)[C@@H](/C=C(\C)/[C@H](C1=CC=CC=C1)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C2=CC=CC=C2)NC
InChIInChI=1S/C33H49N3O3/c1-22(2)26(21-23(3)27(37)24-17-13-11-14-18-24)36(10)31(39)29(32(4,5)6)35-30(38)28(34-9)33(7,8)25-19-15-12-16-20-25/h11-22,26-29,34,37H,1-10H3,(H,35,38)/b23-21+/t26-,27-,28-,29-/m1/s1
InChIKeyHTOZTDPNNYZTSI-XDZOPTLVSA-N
MW535.80 g/mol
LogP6.60
Rot. Bonds12

About (2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide

(2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (PubChem CID 11548330) has the molecular formula C33H49N3O3 and a molecular weight of 535.80 g/mol. Its IUPAC name is (2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
PubChem CID11548330
Molecular FormulaC33H49N3O3
Molecular Weight535.80 g/mol
Exact Mass535.38
IUPAC Name(2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
SMILESCC(C)[C@@H](/C=C(\C)/[C@H](C1=CC=CC=C1)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C2=CC=CC=C2)NC
InChIInChI=1S/C33H49N3O3/c1-22(2)26(21-23(3)27(37)24-17-13-11-14-18-24)36(10)31(39)29(32(4,5)6)35-30(38)28(34-9)33(7,8)25-19-15-12-16-20-25/h11-22,26-29,34,37H,1-10H3,(H,35,38)/b23-21+/t26-,27-,28-,29-/m1/s1
InChIKeyHTOZTDPNNYZTSI-XDZOPTLVSA-N
XLogP6.60
TPSA81.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity817

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.80
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide with MolForge

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Launch Full Analysis

Related Compounds

1-Phenyl-2-decanoylamino-3-morpholino-1-propanol
CID 3129
benzyl N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[[(2R)-2-[2-(1-ethylpropylamino)-2-oxo-ethyl]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate
CID 466614
DL-threo-PDMP
CID 11957678
(2S)-N-[(2S)-1-[butyl(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-4-methylpentanamide
CID 9805486
(2S)-N-[(2S)-1-[butyl(methyl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-2-[(2,2-dihydroxy-2-phenylacetyl)amino]-4-methylpentanamide
CID 44300242
(2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
CID 44380918
D-erythro-MAPP
CID 124735
N-[(1R,2R)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]decanamide
CID 6610216
(2S)-N-[(E,3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
CID 11712293
d-threo-PDMP
CID 16219895
(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(2S)-1-hydroxy-5-phenylpentan-2-yl]propanamide
CID 9910028
(S)-2-((S)-2-amino-N-methyl-3-phenylpropanamido)-N-((R)-1-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl)-3-methylbutanamide
CID 9956253

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide (CID 11548330) is (2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is CC(C)[C@@H](/C=C(\C)/[C@H](C1=CC=CC=C1)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C2=CC=CC=C2)NC.
What is the InChIKey of (2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
The InChIKey is HTOZTDPNNYZTSI-XDZOPTLVSA-N. The full InChI is InChI=1S/C33H49N3O3/c1-22(2)26(21-23(3)27(37)24-17-13-11-14-18-24)36(10)31(39)29(32(4,5)6)35-30(38)28(34-9)33(7,8)25-19-15-12-16-20-25/h11-22,26-29,34,37H,1-10H3,(H,35,38)/b23-21+/t26-,27-,28-,29-/m1/s1.
What are the key properties of (2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide?
(2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide has a molecular weight of 535.80 g/mol, XLogP of 6.60, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E,3S,6R)-6-hydroxy-2,5-dimethyl-6-phenylhex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide is sourced from PubChem (CID 11548330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).