(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide

C44H46N8O3 — CID 118348613

IUPAC(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC)c5ccccc5)[nH]4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C44H46N8O3/c1-45-39(30-11-5-3-6-12-30)43(54)51-23-9-15-37(51)41-47-27-36(50-41)29-19-17-28(18-20-29)35-26-32-25-33(21-22-34(32)49-35)48-42(53)38-16-10-24-52(38)44(55)40(46-2)31-13-7-4-8-14-31/h3-8,11-14,17-22,25-27,37-40,45-46,49H,9-10,15-16,23-24H2,1-2H3,(H,47,50)(H,48,53)/t37-,38-,39+,40+/m0/s1
InChIKeyRZFPNUBKDXDHCW-JPYDVTDNSA-N
MW734.91 g/mol
LogP6.74
Rot. Bonds11

About (2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 118348613) has the molecular formula C44H46N8O3 and a molecular weight of 734.91 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
PubChem CID118348613
Molecular FormulaC44H46N8O3
Molecular Weight734.91 g/mol
Exact Mass734.37
IUPAC Name(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC)c5ccccc5)[nH]4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C44H46N8O3/c1-45-39(30-11-5-3-6-12-30)43(54)51-23-9-15-37(51)41-47-27-36(50-41)29-19-17-28(18-20-29)35-26-32-25-33(21-22-34(32)49-35)48-42(53)38-16-10-24-52(38)44(55)40(46-2)31-13-7-4-8-14-31/h3-8,11-14,17-22,25-27,37-40,45-46,49H,9-10,15-16,23-24H2,1-2H3,(H,47,50)(H,48,53)/t37-,38-,39+,40+/m0/s1
InChIKeyRZFPNUBKDXDHCW-JPYDVTDNSA-N
XLogP6.74
TPSA138.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.91
LogP ≤ 56.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide (CID 118348613) is (2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide is CN[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC)c5ccccc5)[nH]4)cc3)cc2c1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is RZFPNUBKDXDHCW-JPYDVTDNSA-N. The full InChI is InChI=1S/C44H46N8O3/c1-45-39(30-11-5-3-6-12-30)43(54)51-23-9-15-37(51)41-47-27-36(50-41)29-19-17-28(18-20-29)35-26-32-25-33(21-22-34(32)49-35)48-42(53)38-16-10-24-52(38)44(55)40(46-2)31-13-7-4-8-14-31/h3-8,11-14,17-22,25-27,37-40,45-46,49H,9-10,15-16,23-24H2,1-2H3,(H,47,50)(H,48,53)/t37-,38-,39+,40+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 734.91 g/mol, XLogP of 6.74, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]-N-[2-[4-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118348613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).