N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide

C29H39N3O6 — CID 42638785

IUPACN-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccoc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C29H39N3O6/c1-18(2)13-22(25(33)29(5)17-38-29)30-28(36)24(15-20-9-7-6-8-10-20)32-27(35)23(14-19(3)4)31-26(34)21-11-12-37-16-21/h6-12,16,18-19,22-24H,13-15,17H2,1-5H3,(H,30,36)(H,31,34)(H,32,35)/t22-,23-,24-,29+/m0/s1
InChIKeyBMDCPXWNMMUEOY-HGPRPZRGSA-N
MW525.65 g/mol
LogP3.04
Rot. Bonds14

About N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide

N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide (PubChem CID 42638785) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide
PubChem CID42638785
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC NameN-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccoc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C29H39N3O6/c1-18(2)13-22(25(33)29(5)17-38-29)30-28(36)24(15-20-9-7-6-8-10-20)32-27(35)23(14-19(3)4)31-26(34)21-11-12-37-16-21/h6-12,16,18-19,22-24H,13-15,17H2,1-5H3,(H,30,36)(H,31,34)(H,32,35)/t22-,23-,24-,29+/m0/s1
InChIKeyBMDCPXWNMMUEOY-HGPRPZRGSA-N
XLogP3.04
TPSA130.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide with MolForge

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Related Compounds

2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 146434124
[(1R)-1-[[(2S)-2-(furan-3-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 24861285
2-methyl-N-(4-phenylbutyl)-3-furamide
CID 2164788
2-methyl-N-(4-phenylbutan-2-yl)furan-3-carboxamide
CID 2933467
2-N-methyl-5-[(1S)-1-phenylethyl]-4-N-propylfuran-2,4-dicarboxamide
CID 146434232
4-N-(4-methoxycyclohexyl)-2-N-methyl-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 146434260
4-N-(2-hydroxyethyl)-2-N-methyl-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 146434338
4-N-(1-hydroxypropan-2-yl)-2-N-methyl-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 146434341
2-N-methyl-4-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 153537947
4-N-cyclopropyl-2-N-methyl-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 153537959
4-N-ethyl-2-N-methyl-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide
CID 164628635
2-[(2,5-Dimethyl-furan-3-carbonyl)-amino]-3-phenyl-propionic acid
CID 2896685

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide (CID 42638785) is N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide is CC(C)C[C@H](NC(=O)c1ccoc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide?
The InChIKey is BMDCPXWNMMUEOY-HGPRPZRGSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-18(2)13-22(25(33)29(5)17-38-29)30-28(36)24(15-20-9-7-6-8-10-20)32-27(35)23(14-19(3)4)31-26(34)21-11-12-37-16-21/h6-12,16,18-19,22-24H,13-15,17H2,1-5H3,(H,30,36)(H,31,34)(H,32,35)/t22-,23-,24-,29+/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide?
N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 3.04, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]furan-3-carboxamide is sourced from PubChem (CID 42638785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).