(2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide

C40H42N6O4 — CID 71520689

IUPAC(2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCc3cc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)ccc3C2)nc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C40H42N6O4/c47-37(23-28-9-3-1-4-10-28)45-20-7-13-34(45)39(49)42-32-16-15-31-27-44(22-19-30(31)25-32)36-18-17-33(26-41-36)43-40(50)35-14-8-21-46(35)38(48)24-29-11-5-2-6-12-29/h1-6,9-12,15-18,25-26,34-35H,7-8,13-14,19-24,27H2,(H,42,49)(H,43,50)/t34-,35-/m0/s1
InChIKeyBBKPCQSSKARVLD-PXLJZGITSA-N
MW670.81 g/mol
LogP4.99
Rot. Bonds9

About (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 71520689) has the molecular formula C40H42N6O4 and a molecular weight of 670.81 g/mol. Its IUPAC name is (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide
PubChem CID71520689
Molecular FormulaC40H42N6O4
Molecular Weight670.81 g/mol
Exact Mass670.33
IUPAC Name(2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCc3cc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)ccc3C2)nc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C40H42N6O4/c47-37(23-28-9-3-1-4-10-28)45-20-7-13-34(45)39(49)42-32-16-15-31-27-44(22-19-30(31)25-32)36-18-17-33(26-41-36)43-40(50)35-14-8-21-46(35)38(48)24-29-11-5-2-6-12-29/h1-6,9-12,15-18,25-26,34-35H,7-8,13-14,19-24,27H2,(H,42,49)(H,43,50)/t34-,35-/m0/s1
InChIKeyBBKPCQSSKARVLD-PXLJZGITSA-N
XLogP4.99
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.81
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide (CID 71520689) is (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(N2CCc3cc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)ccc3C2)nc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is BBKPCQSSKARVLD-PXLJZGITSA-N. The full InChI is InChI=1S/C40H42N6O4/c47-37(23-28-9-3-1-4-10-28)45-20-7-13-34(45)39(49)42-32-16-15-31-27-44(22-19-30(31)25-32)36-18-17-33(26-41-36)43-40(50)35-14-8-21-46(35)38(48)24-29-11-5-2-6-12-29/h1-6,9-12,15-18,25-26,34-35H,7-8,13-14,19-24,27H2,(H,42,49)(H,43,50)/t34-,35-/m0/s1.
What are the key properties of (2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide?
(2S)-1-(2-phenylacetyl)-N-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 670.81 g/mol, XLogP of 4.99, 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-[2-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71520689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).