2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

C26H36N4O7 — CID 67720356

IUPAC2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESCOc1ccc(CC(NC(=O)[C@@H](C)NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NC(C)CO)cc1OC
InChIInChI=1S/C26H36N4O7/c1-15(14-31)28-26(35)21(12-18-7-10-22(36-3)23(13-18)37-4)30-24(33)16(2)29-25(34)20(27)11-17-5-8-19(32)9-6-17/h5-10,13,15-16,20-21,31-32H,11-12,14,27H2,1-4H3,(H,28,35)(H,29,34)(H,30,33)/t15?,16-,20?,21?/m1/s1
InChIKeyMUCKIPDOBIQVID-WTXLEHPASA-N
MW516.60 g/mol
LogP0.01
Rot. Bonds13

About 2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 67720356) has the molecular formula C26H36N4O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
PubChem CID67720356
Molecular FormulaC26H36N4O7
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Name2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
SMILESCOc1ccc(CC(NC(=O)[C@@H](C)NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NC(C)CO)cc1OC
InChIInChI=1S/C26H36N4O7/c1-15(14-31)28-26(35)21(12-18-7-10-22(36-3)23(13-18)37-4)30-24(33)16(2)29-25(34)20(27)11-17-5-8-19(32)9-6-17/h5-10,13,15-16,20-21,31-32H,11-12,14,27H2,1-4H3,(H,28,35)(H,29,34)(H,30,33)/t15?,16-,20?,21?/m1/s1
InChIKeyMUCKIPDOBIQVID-WTXLEHPASA-N
XLogP0.01
TPSA172.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 50.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10093280
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 19955185
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71379751
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 71379764
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 19950021
2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 19950075
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457659
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoate
CID 175836983
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051
2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 19955212
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 54509920

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of 2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (CID 67720356) is 2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for 2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for 2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is COc1ccc(CC(NC(=O)[C@@H](C)NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NC(C)CO)cc1OC.
What is the InChIKey of 2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is MUCKIPDOBIQVID-WTXLEHPASA-N. The full InChI is InChI=1S/C26H36N4O7/c1-15(14-31)28-26(35)21(12-18-7-10-22(36-3)23(13-18)37-4)30-24(33)16(2)29-25(34)20(27)11-17-5-8-19(32)9-6-17/h5-10,13,15-16,20-21,31-32H,11-12,14,27H2,1-4H3,(H,28,35)(H,29,34)(H,30,33)/t15?,16-,20?,21?/m1/s1.
What are the key properties of 2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?
2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 516.60 g/mol, XLogP of 0.01, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-1-[[3-(3,4-dimethoxyphenyl)-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 67720356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).