1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea

C35H41N9O5 — CID 58828985

IUPAC1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea
SMILESCOc1cc(CC(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N2CCN(Cc3nn[nH]n3)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C35H41N9O5/c1-24-8-6-7-11-28(24)36-35(47)37-29-13-12-26(18-31(29)48-2)19-33(45)44-21-27(49-23-25-9-4-3-5-10-25)20-30(44)34(46)43-16-14-42(15-17-43)22-32-38-40-41-39-32/h3-13,18,27,30H,14-17,19-23H2,1-2H3,(H2,36,37,47)(H,38,39,40,41)/t27-,30-/m0/s1
InChIKeyLVHPCHKENZKIPQ-FIBWVYCGSA-N
MW667.77 g/mol
LogP3.23
Rot. Bonds11

About 1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea

1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea (PubChem CID 58828985) has the molecular formula C35H41N9O5 and a molecular weight of 667.77 g/mol. Its IUPAC name is 1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea
PubChem CID58828985
Molecular FormulaC35H41N9O5
Molecular Weight667.77 g/mol
Exact Mass667.32
IUPAC Name1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea
SMILESCOc1cc(CC(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N2CCN(Cc3nn[nH]n3)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C35H41N9O5/c1-24-8-6-7-11-28(24)36-35(47)37-29-13-12-26(18-31(29)48-2)19-33(45)44-21-27(49-23-25-9-4-3-5-10-25)20-30(44)34(46)43-16-14-42(15-17-43)22-32-38-40-41-39-32/h3-13,18,27,30H,14-17,19-23H2,1-2H3,(H2,36,37,47)(H,38,39,40,41)/t27-,30-/m0/s1
InChIKeyLVHPCHKENZKIPQ-FIBWVYCGSA-N
XLogP3.23
TPSA157.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.77
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea with MolForge

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Related Compounds

1-[4-[2-[2-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-2-methoxyphenyl]-3-(2-methylphenyl)urea
CID 20738047
2-[4-[(2S,3S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-phenylmethoxypyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
CID 23644723
2-[4-[(2S,3R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-methylpyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
CID 58828992
2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid
CID 23647850
4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid
CID 69333477
2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid
CID 142658213
(3S)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221794
(3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221795
4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid
CID 20738145
2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-(piperidin-4-ylmethyl)acetamide
CID 70077446
4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid
CID 23512093
2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid
CID 22397994

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea (CID 58828985) is 1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea is COc1cc(CC(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N2CCN(Cc3nn[nH]n3)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea?
The InChIKey is LVHPCHKENZKIPQ-FIBWVYCGSA-N. The full InChI is InChI=1S/C35H41N9O5/c1-24-8-6-7-11-28(24)36-35(47)37-29-13-12-26(18-31(29)48-2)19-33(45)44-21-27(49-23-25-9-4-3-5-10-25)20-30(44)34(46)43-16-14-42(15-17-43)22-32-38-40-41-39-32/h3-13,18,27,30H,14-17,19-23H2,1-2H3,(H2,36,37,47)(H,38,39,40,41)/t27-,30-/m0/s1.
What are the key properties of 1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea?
1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea has a molecular weight of 667.77 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-[2-oxo-2-[(2S,4S)-4-phenylmethoxy-2-[4-(2H-tetrazol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 58828985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).