2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide

C38H50N8O5 — CID 175557736

IUPAC2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)[C@H](C(C)C)N4CCC[C@@H]4C(N)=O)CC5)CC3)cc2N=C(N)C1
InChIInChI=1S/C38H50N8O5/c1-4-12-44(15-16-47)35(49)25-17-24-7-8-27(20-30(24)43-32(39)19-25)38(10-11-38)37(51)42-28-18-26-22-45(14-9-29(26)41-21-28)36(50)33(23(2)3)46-13-5-6-31(46)34(40)48/h7-8,17-18,20-21,23,31,33,47H,4-6,9-16,19,22H2,1-3H3,(H2,39,43)(H2,40,48)(H,42,51)/t31-,33+/m1/s1
InChIKeyVHEGVLKZGQUACZ-VTIYRKAUSA-N
MW698.87 g/mol
LogP2.62
Rot. Bonds12

About 2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 175557736) has the molecular formula C38H50N8O5 and a molecular weight of 698.87 g/mol. Its IUPAC name is 2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID175557736
Molecular FormulaC38H50N8O5
Molecular Weight698.87 g/mol
Exact Mass698.39
IUPAC Name2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)[C@H](C(C)C)N4CCC[C@@H]4C(N)=O)CC5)CC3)cc2N=C(N)C1
InChIInChI=1S/C38H50N8O5/c1-4-12-44(15-16-47)35(49)25-17-24-7-8-27(20-30(24)43-32(39)19-25)38(10-11-38)37(51)42-28-18-26-22-45(14-9-29(26)41-21-28)36(50)33(23(2)3)46-13-5-6-31(46)34(40)48/h7-8,17-18,20-21,23,31,33,47H,4-6,9-16,19,22H2,1-3H3,(H2,39,43)(H2,40,48)(H,42,51)/t31-,33+/m1/s1
InChIKeyVHEGVLKZGQUACZ-VTIYRKAUSA-N
XLogP2.62
TPSA187.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.87
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide (CID 175557736) is 2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)[C@H](C(C)C)N4CCC[C@@H]4C(N)=O)CC5)CC3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is VHEGVLKZGQUACZ-VTIYRKAUSA-N. The full InChI is InChI=1S/C38H50N8O5/c1-4-12-44(15-16-47)35(49)25-17-24-7-8-27(20-30(24)43-32(39)19-25)38(10-11-38)37(51)42-28-18-26-22-45(14-9-29(26)41-21-28)36(50)33(23(2)3)46-13-5-6-31(46)34(40)48/h7-8,17-18,20-21,23,31,33,47H,4-6,9-16,19,22H2,1-3H3,(H2,39,43)(H2,40,48)(H,42,51)/t31-,33+/m1/s1.
What are the key properties of 2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 698.87 g/mol, XLogP of 2.62, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[1-[[6-[(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methylbutanoyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 175557736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).