(2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide

C50H57N7O6 — CID 66697414

IUPAC(2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)CC(C)C)c4ccccc4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C50H57N7O6/c1-31(2)27-43(58)54-45(34-13-7-5-8-14-34)49(62)56-25-11-17-41(56)47(60)51-37-21-19-33(20-22-37)40-30-36-29-38(23-24-39(36)53-40)52-48(61)42-18-12-26-57(42)50(63)46(35-15-9-6-10-16-35)55-44(59)28-32(3)4/h5-10,13-16,19-24,29-32,41-42,45-46,53H,11-12,17-18,25-28H2,1-4H3,(H,51,60)(H,52,61)(H,54,58)(H,55,59)/t41-,42?,45+,46-/m0/s1
InChIKeyORBXDWQMXRVWJJ-XAGJKOQPSA-N
MW852.05 g/mol
LogP7.50
Rot. Bonds15

About (2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 66697414) has the molecular formula C50H57N7O6 and a molecular weight of 852.05 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID66697414
Molecular FormulaC50H57N7O6
Molecular Weight852.05 g/mol
Exact Mass851.44
IUPAC Name(2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)CC(C)C)c4ccccc4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C50H57N7O6/c1-31(2)27-43(58)54-45(34-13-7-5-8-14-34)49(62)56-25-11-17-41(56)47(60)51-37-21-19-33(20-22-37)40-30-36-29-38(23-24-39(36)53-40)52-48(61)42-18-12-26-57(42)50(63)46(35-15-9-6-10-16-35)55-44(59)28-32(3)4/h5-10,13-16,19-24,29-32,41-42,45-46,53H,11-12,17-18,25-28H2,1-4H3,(H,51,60)(H,52,61)(H,54,58)(H,55,59)/t41-,42?,45+,46-/m0/s1
InChIKeyORBXDWQMXRVWJJ-XAGJKOQPSA-N
XLogP7.50
TPSA172.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.05
LogP ≤ 57.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

[2-[(2S)-2-[[4-[5-[[(2S)-1-[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 138592241
tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 118348638
(2S)-1-(2,3-diphenylpropanoyl)-N-[4-[5-[[1-[(2S)-2,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833720
[(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid
CID 66833048
(2S)-N-[2-[4-[[(2S)-1-[(2R)-2-[methyl(3-methylbutyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]-1-[(2R)-2-(4-methylpentan-2-ylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 66833366
[2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 138592303
(2S)-1-[(2R)-2-(dimethylamino)-4-methylpentanoyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 158076088
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
CID 142710719
tert-butyl (3R)-3-(4-fluorophenyl)-4-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate
CID 155062733
(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 70896312
tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 72722629
[(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid
CID 66833064

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 66697414) is (2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide is CC(C)CC(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)CC(C)C)c4ccccc4)cc3)cc2c1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is ORBXDWQMXRVWJJ-XAGJKOQPSA-N. The full InChI is InChI=1S/C50H57N7O6/c1-31(2)27-43(58)54-45(34-13-7-5-8-14-34)49(62)56-25-11-17-41(56)47(60)51-37-21-19-33(20-22-37)40-30-36-29-38(23-24-39(36)53-40)52-48(61)42-18-12-26-57(42)50(63)46(35-15-9-6-10-16-35)55-44(59)28-32(3)4/h5-10,13-16,19-24,29-32,41-42,45-46,53H,11-12,17-18,25-28H2,1-4H3,(H,51,60)(H,52,61)(H,54,58)(H,55,59)/t41-,42?,45+,46-/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 852.05 g/mol, XLogP of 7.50, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66697414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).