methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate

C30H26N6O8 — CID 10461175

IUPACmethyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ncn2c(=O)c3c(C(=O)N[C@@H](Cc4ccccc4)C(=O)OC)ncn3c(=O)c12
InChIInChI=1S/C30H26N6O8/c1-43-29(41)19(13-17-9-5-3-6-10-17)33-25(37)21-23-27(39)36-16-32-22(24(36)28(40)35(23)15-31-21)26(38)34-20(30(42)44-2)14-18-11-7-4-8-12-18/h3-12,15-16,19-20H,13-14H2,1-2H3,(H,33,37)(H,34,38)/t19-,20-/m0/s1
InChIKeyCBRZHKUSCQNOPT-PMACEKPBSA-N
MW598.57 g/mol
LogP0.17
Rot. Bonds10

About methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 10461175) has the molecular formula C30H26N6O8 and a molecular weight of 598.57 g/mol. Its IUPAC name is methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate
PubChem CID10461175
Molecular FormulaC30H26N6O8
Molecular Weight598.57 g/mol
Exact Mass598.18
IUPAC Namemethyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ncn2c(=O)c3c(C(=O)N[C@@H](Cc4ccccc4)C(=O)OC)ncn3c(=O)c12
InChIInChI=1S/C30H26N6O8/c1-43-29(41)19(13-17-9-5-3-6-10-17)33-25(37)21-23-27(39)36-16-32-22(24(36)28(40)35(23)15-31-21)26(38)34-20(30(42)44-2)14-18-11-7-4-8-12-18/h3-12,15-16,19-20H,13-14H2,1-2H3,(H,33,37)(H,34,38)/t19-,20-/m0/s1
InChIKeyCBRZHKUSCQNOPT-PMACEKPBSA-N
XLogP0.17
TPSA179.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl (2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 18104502
methyl 3-phenyl-2-(1,3-thiazole-4-carbonylamino)propanoate
CID 63050089
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl 2-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]-3-phenylpropanoate
CID 53370574
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2R)-2-[(2-methylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate
CID 99803493
methyl 2-[(1-ethyl-6-fluoro-4-oxocinnoline-3-carbonyl)amino]-3-phenylpropanoate
CID 75769672
methyl (2S)-2-[[3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carbonyl]amino]-3-phenylpropanoate
CID 20788857
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate (CID 10461175) is methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ncn2c(=O)c3c(C(=O)N[C@@H](Cc4ccccc4)C(=O)OC)ncn3c(=O)c12.
What is the InChIKey of methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is CBRZHKUSCQNOPT-PMACEKPBSA-N. The full InChI is InChI=1S/C30H26N6O8/c1-43-29(41)19(13-17-9-5-3-6-10-17)33-25(37)21-23-27(39)36-16-32-22(24(36)28(40)35(23)15-31-21)26(38)34-20(30(42)44-2)14-18-11-7-4-8-12-18/h3-12,15-16,19-20H,13-14H2,1-2H3,(H,33,37)(H,34,38)/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 598.57 g/mol, XLogP of 0.17, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10461175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).