(3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide

C33H40N6O9 — CID 59068444

IUPAC(3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide
SMILESCNC(=O)C[C@@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)COc1ccc([C@H](NC)c2ccc(OC)cc2OC)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C33H40N6O9/c1-20(33(43)36-18-30(41)38-26(17-29(40)34-2)24-8-6-7-9-27(24)39(44)45)37-31(42)19-48-22-12-10-21(11-13-22)32(35-3)25-15-14-23(46-4)16-28(25)47-5/h6-16,20,26,32,35H,17-19H2,1-5H3,(H,34,40)(H,36,43)(H,37,42)(H,38,41)/t20-,26-,32+/m1/s1
InChIKeyRQVQLZGAINQIDO-JXAZMUNRSA-N
MW664.72 g/mol
LogP1.91
Rot. Bonds17

About (3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide

(3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide (PubChem CID 59068444) has the molecular formula C33H40N6O9 and a molecular weight of 664.72 g/mol. Its IUPAC name is (3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide
PubChem CID59068444
Molecular FormulaC33H40N6O9
Molecular Weight664.72 g/mol
Exact Mass664.29
IUPAC Name(3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide
SMILESCNC(=O)C[C@@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)COc1ccc([C@H](NC)c2ccc(OC)cc2OC)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C33H40N6O9/c1-20(33(43)36-18-30(41)38-26(17-29(40)34-2)24-8-6-7-9-27(24)39(44)45)37-31(42)19-48-22-12-10-21(11-13-22)32(35-3)25-15-14-23(46-4)16-28(25)47-5/h6-16,20,26,32,35H,17-19H2,1-5H3,(H,34,40)(H,36,43)(H,37,42)(H,38,41)/t20-,26-,32+/m1/s1
InChIKeyRQVQLZGAINQIDO-JXAZMUNRSA-N
XLogP1.91
TPSA199.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.72
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide with MolForge

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Related Compounds

N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetamide
CID 142609037
2-(3-methoxy-4-nitrophenoxy)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 95164929
propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440052
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 119225842
9H-fluoren-9-ylmethyl N-[(2S)-1-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate
CID 51341211
2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid
CID 87765719
2-(4-methoxy-2-nitrophenoxy)-N-(1-phenylethyl)acetamide
CID 18076412
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7719046
2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid
CID 20678011
N-[(S)-(2-methoxyphenyl)-(4-methoxyphenyl)methyl]-2-(methylamino)acetamide
CID 129432320
2-(3-methoxy-4-nitrophenoxy)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
CID 95165026
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide
CID 134053807

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide?
The IUPAC name of (3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide (CID 59068444) is (3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide.
What is the SMILES notation for (3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide?
The canonical SMILES for (3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide is CNC(=O)C[C@@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)COc1ccc([C@H](NC)c2ccc(OC)cc2OC)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide?
The InChIKey is RQVQLZGAINQIDO-JXAZMUNRSA-N. The full InChI is InChI=1S/C33H40N6O9/c1-20(33(43)36-18-30(41)38-26(17-29(40)34-2)24-8-6-7-9-27(24)39(44)45)37-31(42)19-48-22-12-10-21(11-13-22)32(35-3)25-15-14-23(46-4)16-28(25)47-5/h6-16,20,26,32,35H,17-19H2,1-5H3,(H,34,40)(H,36,43)(H,37,42)(H,38,41)/t20-,26-,32+/m1/s1.
What are the key properties of (3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide?
(3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide has a molecular weight of 664.72 g/mol, XLogP of 1.91, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[[(2R)-2-[[2-[4-[(S)-(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetyl]amino]propanoyl]amino]acetyl]amino]-N-methyl-3-(2-nitrophenyl)propanamide is sourced from PubChem (CID 59068444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).