tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C57H63N7O9 — CID 87173325

IUPACtert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCOc1ccc(-c2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C(=O)O)C(C)(C)C)cc3)[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)cc23)cc1
InChIInChI=1S/C57H63N7O9/c1-56(2,3)64(55(70)71)49(38-18-12-9-13-19-38)53(68)63-33-15-21-45(63)50(65)58-39-26-22-37(23-27-39)47-46(35-24-29-41(72-7)30-25-35)42-34-40(28-31-43(42)60-47)59-51(66)44-20-14-32-62(44)52(67)48(36-16-10-8-11-17-36)61-54(69)73-57(4,5)6/h8-13,16-19,22-31,34,44-45,48-49,60H,14-15,20-21,32-33H2,1-7H3,(H,58,65)(H,59,66)(H,61,69)(H,70,71)/t44-,45-,48+,49+/m0/s1
InChIKeyBFFFUPKRYTUZDL-PHSYWDIOSA-N
MW990.17 g/mol
LogP10.16
Rot. Bonds13

About tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 87173325) has the molecular formula C57H63N7O9 and a molecular weight of 990.17 g/mol. Its IUPAC name is tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
PubChem CID87173325
Molecular FormulaC57H63N7O9
Molecular Weight990.17 g/mol
Exact Mass989.47
IUPAC Nametert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCOc1ccc(-c2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C(=O)O)C(C)(C)C)cc3)[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)cc23)cc1
InChIInChI=1S/C57H63N7O9/c1-56(2,3)64(55(70)71)49(38-18-12-9-13-19-38)53(68)63-33-15-21-45(63)50(65)58-39-26-22-37(23-27-39)47-46(35-24-29-41(72-7)30-25-35)42-34-40(28-31-43(42)60-47)59-51(66)44-20-14-32-62(44)52(67)48(36-16-10-8-11-17-36)61-54(69)73-57(4,5)6/h8-13,16-19,22-31,34,44-45,48-49,60H,14-15,20-21,32-33H2,1-7H3,(H,58,65)(H,59,66)(H,61,69)(H,70,71)/t44-,45-,48+,49+/m0/s1
InChIKeyBFFFUPKRYTUZDL-PHSYWDIOSA-N
XLogP10.16
TPSA202.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.17
LogP ≤ 510.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 87173325) is tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is COc1ccc(-c2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C(=O)O)C(C)(C)C)cc3)[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)cc23)cc1.
What is the InChIKey of tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The InChIKey is BFFFUPKRYTUZDL-PHSYWDIOSA-N. The full InChI is InChI=1S/C57H63N7O9/c1-56(2,3)64(55(70)71)49(38-18-12-9-13-19-38)53(68)63-33-15-21-45(63)50(65)58-39-26-22-37(23-27-39)47-46(35-24-29-41(72-7)30-25-35)42-34-40(28-31-43(42)60-47)59-51(66)44-20-14-32-62(44)52(67)48(36-16-10-8-11-17-36)61-54(69)73-57(4,5)6/h8-13,16-19,22-31,34,44-45,48-49,60H,14-15,20-21,32-33H2,1-7H3,(H,58,65)(H,59,66)(H,61,69)(H,70,71)/t44-,45-,48+,49+/m0/s1.
What are the key properties of tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 990.17 g/mol, XLogP of 10.16, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-2-[(2S)-2-[[4-[3-(4-methoxyphenyl)-5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 87173325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).