(2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide

C35H55N7O8 — CID 91422853

IUPAC(2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide
SMILESCOCCNC(=O)N[C@H](C(=O)NN(Cc1ccc(O)cc1)C[C@H](CCc1ccccc1)NC(=O)[C@@](O)(NC(=O)NCCOC)C(C)C)C(C)C
InChIInChI=1S/C35H55N7O8/c1-24(2)30(39-33(46)36-18-20-49-5)31(44)41-42(22-27-13-16-29(43)17-14-27)23-28(15-12-26-10-8-7-9-11-26)38-32(45)35(48,25(3)4)40-34(47)37-19-21-50-6/h7-11,13-14,16-17,24-25,28,30,43,48H,12,15,18-23H2,1-6H3,(H,38,45)(H,41,44)(H2,36,39,46)(H2,37,40,47)/t28-,30-,35+/m0/s1
InChIKeyFXNQRWVLCRPROV-LGMRRTRYSA-N
MW701.87 g/mol
LogP1.60
Rot. Bonds21

About (2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide

(2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide (PubChem CID 91422853) has the molecular formula C35H55N7O8 and a molecular weight of 701.87 g/mol. Its IUPAC name is (2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide
PubChem CID91422853
Molecular FormulaC35H55N7O8
Molecular Weight701.87 g/mol
Exact Mass701.41
IUPAC Name(2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide
SMILESCOCCNC(=O)N[C@H](C(=O)NN(Cc1ccc(O)cc1)C[C@H](CCc1ccccc1)NC(=O)[C@@](O)(NC(=O)NCCOC)C(C)C)C(C)C
InChIInChI=1S/C35H55N7O8/c1-24(2)30(39-33(46)36-18-20-49-5)31(44)41-42(22-27-13-16-29(43)17-14-27)23-28(15-12-26-10-8-7-9-11-26)38-32(45)35(48,25(3)4)40-34(47)37-19-21-50-6/h7-11,13-14,16-17,24-25,28,30,43,48H,12,15,18-23H2,1-6H3,(H,38,45)(H,41,44)(H2,36,39,46)(H2,37,40,47)/t28-,30-,35+/m0/s1
InChIKeyFXNQRWVLCRPROV-LGMRRTRYSA-N
XLogP1.60
TPSA202.62 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 51.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide?
The IUPAC name of (2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide (CID 91422853) is (2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide.
What is the SMILES notation for (2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide?
The canonical SMILES for (2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide is COCCNC(=O)N[C@H](C(=O)NN(Cc1ccc(O)cc1)C[C@H](CCc1ccccc1)NC(=O)[C@@](O)(NC(=O)NCCOC)C(C)C)C(C)C.
What is the InChIKey of (2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide?
The InChIKey is FXNQRWVLCRPROV-LGMRRTRYSA-N. The full InChI is InChI=1S/C35H55N7O8/c1-24(2)30(39-33(46)36-18-20-49-5)31(44)41-42(22-27-13-16-29(43)17-14-27)23-28(15-12-26-10-8-7-9-11-26)38-32(45)35(48,25(3)4)40-34(47)37-19-21-50-6/h7-11,13-14,16-17,24-25,28,30,43,48H,12,15,18-23H2,1-6H3,(H,38,45)(H,41,44)(H2,36,39,46)(H2,37,40,47)/t28-,30-,35+/m0/s1.
What are the key properties of (2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide?
(2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide has a molecular weight of 701.87 g/mol, XLogP of 1.60, 21 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-N-[(2S)-1-[(4-hydroxyphenyl)methyl-[[(2S)-2-(2-methoxyethylcarbamoylamino)-3-methylbutanoyl]amino]amino]-4-phenylbutan-2-yl]-2-(2-methoxyethylcarbamoylamino)-3-methylbutanamide is sourced from PubChem (CID 91422853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).