[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid

C31H39N5O7 — CID 143614480

IUPAC[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)O)C(C)(C)C
InChIInChI=1S/C31H39N5O7/c1-31(2,3)27(34-30(42)43-4)28(39)35-36(18-21-8-12-22(13-9-21)24-7-5-6-16-32-24)19-26(38)25(33-29(40)41)17-20-10-14-23(37)15-11-20/h5-16,25-27,33,37-38H,17-19H2,1-4H3,(H,34,42)(H,35,39)(H,40,41)/t25-,26-,27+/m0/s1
InChIKeyXARLVLKVGGXBKI-GMQQYTKMSA-N
MW593.68 g/mol
LogP3.30
Rot. Bonds12

About [(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid

[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid (PubChem CID 143614480) has the molecular formula C31H39N5O7 and a molecular weight of 593.68 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid
PubChem CID143614480
Molecular FormulaC31H39N5O7
Molecular Weight593.68 g/mol
Exact Mass593.28
IUPAC Name[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)O)C(C)(C)C
InChIInChI=1S/C31H39N5O7/c1-31(2,3)27(34-30(42)43-4)28(39)35-36(18-21-8-12-22(13-9-21)24-7-5-6-16-32-24)19-26(38)25(33-29(40)41)17-20-10-14-23(37)15-11-20/h5-16,25-27,33,37-38H,17-19H2,1-4H3,(H,34,42)(H,35,39)(H,40,41)/t25-,26-,27+/m0/s1
InChIKeyXARLVLKVGGXBKI-GMQQYTKMSA-N
XLogP3.30
TPSA173.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 53.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid with MolForge

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Related Compounds

methyl N-[1-[2-[(3S)-2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 56971648
methyl N-[(2S)-1-[2-[(2R,3R)-2-hydroxy-3-[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 90944682
ethanol;methyl N-[1-[2-[2-hydroxy-3-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 174814366
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[2-(1-methoxyethenylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70253469
tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 144517102
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 10841739
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-4-phenyl-3-[[(2S)-2,4,4,4-tetradeuterio-2-(methoxycarbonylamino)-3,3-bis(trideuteriomethyl)butanoyl]amino]butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25241270
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(3R,4R)-4-(2-hydroxyethyl)oxolan-3-yl]oxycarbonylamino]-4-(4-hydroxyphenyl)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 118983665
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl N-[(2R)-1-[2-[(2S)-2-hydroxy-3-[[(2R)-2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 155921695
methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 144524924
methyl N-[(2S)-1-[2-[(3,5-dimethyl-4-pyridin-2-ylphenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 146019151
[(3R)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]carbamate
CID 118983645

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid (CID 143614480) is [(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)O)C(C)(C)C.
What is the InChIKey of [(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid?
The InChIKey is XARLVLKVGGXBKI-GMQQYTKMSA-N. The full InChI is InChI=1S/C31H39N5O7/c1-31(2,3)27(34-30(42)43-4)28(39)35-36(18-21-8-12-22(13-9-21)24-7-5-6-16-32-24)19-26(38)25(33-29(40)41)17-20-10-14-23(37)15-11-20/h5-16,25-27,33,37-38H,17-19H2,1-4H3,(H,34,42)(H,35,39)(H,40,41)/t25-,26-,27+/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid?
[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid has a molecular weight of 593.68 g/mol, XLogP of 3.30, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]butan-2-yl]carbamic acid is sourced from PubChem (CID 143614480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).