2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

C35H40N2O6 — CID 69351315

IUPAC2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
SMILESCCOC(=O)[C@@H](CCc1cccc2ccccc12)CC1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1
InChIInChI=1S/C35H40N2O6/c1-2-43-33(41)27(17-16-25-13-9-12-24-10-3-5-14-28(24)25)22-35(20-7-8-21-35)34(42)36-29-19-18-26-11-4-6-15-30(26)37(32(29)40)23-31(38)39/h3-6,9-15,27,29H,2,7-8,16-23H2,1H3,(H,36,42)(H,38,39)/t27-,29-/m0/s1
InChIKeyZMUIQGMERCXQQA-YTMVLYRLSA-N
MW584.71 g/mol
LogP5.45
Rot. Bonds11

About 2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (PubChem CID 69351315) has the molecular formula C35H40N2O6 and a molecular weight of 584.71 g/mol. Its IUPAC name is 2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
PubChem CID69351315
Molecular FormulaC35H40N2O6
Molecular Weight584.71 g/mol
Exact Mass584.29
IUPAC Name2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
SMILESCCOC(=O)[C@@H](CCc1cccc2ccccc12)CC1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1
InChIInChI=1S/C35H40N2O6/c1-2-43-33(41)27(17-16-25-13-9-12-24-10-3-5-14-28(24)25)22-35(20-7-8-21-35)34(42)36-29-19-18-26-11-4-6-15-30(26)37(32(29)40)23-31(38)39/h3-6,9-15,27,29H,2,7-8,16-23H2,1H3,(H,36,42)(H,38,39)/t27-,29-/m0/s1
InChIKeyZMUIQGMERCXQQA-YTMVLYRLSA-N
XLogP5.45
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (CID 69351315) is 2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is CCOC(=O)[C@@H](CCc1cccc2ccccc12)CC1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1.
What is the InChIKey of 2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
The InChIKey is ZMUIQGMERCXQQA-YTMVLYRLSA-N. The full InChI is InChI=1S/C35H40N2O6/c1-2-43-33(41)27(17-16-25-13-9-12-24-10-3-5-14-28(24)25)22-35(20-7-8-21-35)34(42)36-29-19-18-26-11-4-6-15-30(26)37(32(29)40)23-31(38)39/h3-6,9-15,27,29H,2,7-8,16-23H2,1H3,(H,36,42)(H,38,39)/t27-,29-/m0/s1.
What are the key properties of 2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?
2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid has a molecular weight of 584.71 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[1-[(2S)-2-ethoxycarbonyl-4-naphthalen-1-ylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is sourced from PubChem (CID 69351315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).