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

C48H53N7O4 — CID 66833403

IUPAC(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N4CCCC4)ccc3[nH]2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCCC1
InChIInChI=1S/C48H53N7O4/c56-45(41-17-11-29-54(41)47(58)43(52-25-7-8-26-52)34-13-3-1-4-14-34)49-37-21-19-33(20-22-37)40-32-36-31-38(23-24-39(36)51-40)50-46(57)42-18-12-30-55(42)48(59)44(53-27-9-10-28-53)35-15-5-2-6-16-35/h1-6,13-16,19-24,31-32,41-44,51H,7-12,17-18,25-30H2,(H,49,56)(H,50,57)/t41-,42-,43+,44+/m0/s1
InChIKeyLBXKXAKXTDJHJJ-IYTFMMMVSA-N
MW792.00 g/mol
LogP7.37
Rot. Bonds11

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

(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 66833403) has the molecular formula C48H53N7O4 and a molecular weight of 792.00 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID66833403
Molecular FormulaC48H53N7O4
Molecular Weight792.00 g/mol
Exact Mass791.42
IUPAC Name(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N4CCCC4)ccc3[nH]2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCCC1
InChIInChI=1S/C48H53N7O4/c56-45(41-17-11-29-54(41)47(58)43(52-25-7-8-26-52)34-13-3-1-4-14-34)49-37-21-19-33(20-22-37)40-32-36-31-38(23-24-39(36)51-40)50-46(57)42-18-12-30-55(42)48(59)44(53-27-9-10-28-53)35-15-5-2-6-16-35/h1-6,13-16,19-24,31-32,41-44,51H,7-12,17-18,25-30H2,(H,49,56)(H,50,57)/t41-,42-,43+,44+/m0/s1
InChIKeyLBXKXAKXTDJHJJ-IYTFMMMVSA-N
XLogP7.37
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.00
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 66833403) is (2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N4CCCC4)ccc3[nH]2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCCC1.
What is the InChIKey of (2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is LBXKXAKXTDJHJJ-IYTFMMMVSA-N. The full InChI is InChI=1S/C48H53N7O4/c56-45(41-17-11-29-54(41)47(58)43(52-25-7-8-26-52)34-13-3-1-4-14-34)49-37-21-19-33(20-22-37)40-32-36-31-38(23-24-39(36)51-40)50-46(57)42-18-12-30-55(42)48(59)44(53-27-9-10-28-53)35-15-5-2-6-16-35/h1-6,13-16,19-24,31-32,41-44,51H,7-12,17-18,25-30H2,(H,49,56)(H,50,57)/t41-,42-,43+,44+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 792.00 g/mol, XLogP of 7.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66833403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).