(2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide

C40H38N6O4 — CID 53258273

IUPAC(2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccc3nc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)ccc3c2)cn1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C40H38N6O4/c47-37(23-27-9-3-1-4-10-27)45-21-7-13-33(45)39(49)43-35-19-17-31(26-41-35)29-15-18-32-30(25-29)16-20-36(42-32)44-40(50)34-14-8-22-46(34)38(48)24-28-11-5-2-6-12-28/h1-6,9-12,15-20,25-26,33-34H,7-8,13-14,21-24H2,(H,41,43,49)(H,42,44,50)/t33-,34-/m0/s1
InChIKeyNAIRLXQEVYQWON-HEVIKAOCSA-N
MW666.78 g/mol
LogP5.64
Rot. Bonds9

About (2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide

(2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 53258273) has the molecular formula C40H38N6O4 and a molecular weight of 666.78 g/mol. Its IUPAC name is (2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID53258273
Molecular FormulaC40H38N6O4
Molecular Weight666.78 g/mol
Exact Mass666.30
IUPAC Name(2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccc3nc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)ccc3c2)cn1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C40H38N6O4/c47-37(23-27-9-3-1-4-10-27)45-21-7-13-33(45)39(49)43-35-19-17-31(26-41-35)29-15-18-32-30(25-29)16-20-36(42-32)44-40(50)34-14-8-22-46(34)38(48)24-28-11-5-2-6-12-28/h1-6,9-12,15-20,25-26,33-34H,7-8,13-14,21-24H2,(H,41,43,49)(H,42,44,50)/t33-,34-/m0/s1
InChIKeyNAIRLXQEVYQWON-HEVIKAOCSA-N
XLogP5.64
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide (CID 53258273) is (2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2ccc3nc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)ccc3c2)cn1)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is NAIRLXQEVYQWON-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H38N6O4/c47-37(23-27-9-3-1-4-10-27)45-21-7-13-33(45)39(49)43-35-19-17-31(26-41-35)29-15-18-32-30(25-29)16-20-36(42-32)44-40(50)34-14-8-22-46(34)38(48)24-28-11-5-2-6-12-28/h1-6,9-12,15-20,25-26,33-34H,7-8,13-14,21-24H2,(H,41,43,49)(H,42,44,50)/t33-,34-/m0/s1.
What are the key properties of (2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 666.78 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-phenylacetyl)-N-[5-[2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]quinolin-6-yl]-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53258273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).