methyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C33H42N4O7 — CID 59487453

IUPACmethyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(OC)nc3)ccc2C(=O)N[C@H](C(=O)OC)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C33H42N4O7/c1-19-14-22(18-41-7)15-20(2)28(19)37-32(40)35-26-16-23(24-11-13-27(42-8)34-17-24)10-12-25(26)30(38)36-29(31(39)43-9)21(3)44-33(4,5)6/h10-17,21,29H,18H2,1-9H3,(H,36,38)(H2,35,37,40)/t21-,29+/m1/s1
InChIKeyPWAOHPSPAQPCBV-PBBNMVCDSA-N
MW606.72 g/mol
LogP5.64
Rot. Bonds11

About methyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 59487453) has the molecular formula C33H42N4O7 and a molecular weight of 606.72 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID59487453
Molecular FormulaC33H42N4O7
Molecular Weight606.72 g/mol
Exact Mass606.31
IUPAC Namemethyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(OC)nc3)ccc2C(=O)N[C@H](C(=O)OC)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C33H42N4O7/c1-19-14-22(18-41-7)15-20(2)28(19)37-32(40)35-26-16-23(24-11-13-27(42-8)34-17-24)10-12-25(26)30(38)36-29(31(39)43-9)21(3)44-33(4,5)6/h10-17,21,29H,18H2,1-9H3,(H,36,38)(H2,35,37,40)/t21-,29+/m1/s1
InChIKeyPWAOHPSPAQPCBV-PBBNMVCDSA-N
XLogP5.64
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate with MolForge

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Related Compounds

1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
CID 72725755
tert-butyl (3S,4S)-3-[(2-fluorophenyl)carbamoylamino]-4-[4-(6-methoxy-3-pyridinyl)benzoyl]oxypyrrolidine-1-carboxylate
CID 142726377
tert-butyl 4-[4-[[(2R)-1-[[6-(trifluoromethoxy)-3-pyridinyl]methylcarbamoyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoate
CID 178681163
(2S)-Cyclohexyl({[5-[4-(methyloxy)phenyl]-3-({[(2,4,6-trimethylphenyl)amino]carbonyl}amino)-2-pyridinyl]carbonyl}amino)ethanoic acid
CID 11519570
methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate
CID 53751805
Tert-butyl 4-(2-methoxyphenyl)-2-[(2-methyl-5-pyridin-3-ylbenzoyl)amino]benzoate
CID 58508419
(2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 58994782
O-(1,1-Dimethylethyl)-N-({2-{[({2,6-dimethyl-4-[(methyloxy)methyl]phenyl}amino)carbonyl]amino}-4-[6-(methyloxy)-3-pyridinyl]phenyl}carbonyl)-L-threonine
CID 59487447
2-[[2-[[4-(Methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 59487448
Methyl O-(1,1-dimethylethyl)-N-({4-[6-(methyloxy)-3-pyridinyl]-2-nitrophenyl}carbonyl)-L-threoninate
CID 59487451
Methyl N-({2-amino-4-[6-(methyloxy)-3-pyridinyl]phenyl}carbonyl)-O-(1,1-dimethylethyl)-L-threoninate
CID 59487452
4-(3-(Tert-butoxycarbonylamino)-1-(1-methoxyisoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate
CID 66612348

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of methyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 59487453) is methyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for methyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(OC)nc3)ccc2C(=O)N[C@H](C(=O)OC)[C@@H](C)OC(C)(C)C)c(C)c1.
What is the InChIKey of methyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is PWAOHPSPAQPCBV-PBBNMVCDSA-N. The full InChI is InChI=1S/C33H42N4O7/c1-19-14-22(18-41-7)15-20(2)28(19)37-32(40)35-26-16-23(24-11-13-27(42-8)34-17-24)10-12-25(26)30(38)36-29(31(39)43-9)21(3)44-33(4,5)6/h10-17,21,29H,18H2,1-9H3,(H,36,38)(H2,35,37,40)/t21-,29+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
methyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 606.72 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 59487453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).