2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid

C35H41N3O7 — CID 10699041

IUPAC2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid
SMILESCOc1ccc2c(c1)C(=O)C[C@H](C(=O)NCC(=O)O)N(C(C)=O)[C@@H](CC13CC4CC(CC(C4)C1)C3)C(=O)N2Cc1ccccc1
InChIInChI=1S/C35H41N3O7/c1-21(39)38-29(33(43)36-19-32(41)42)14-31(40)27-13-26(45-2)8-9-28(27)37(20-22-6-4-3-5-7-22)34(44)30(38)18-35-15-23-10-24(16-35)12-25(11-23)17-35/h3-9,13,23-25,29-30H,10-12,14-20H2,1-2H3,(H,36,43)(H,41,42)/t23?,24?,25?,29-,30+,35?/m1/s1
InChIKeyMHEQBVDWTZHIBI-YQDSFSNTSA-N
MW615.73 g/mol
LogP4.21
Rot. Bonds8

About 2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid

2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid (PubChem CID 10699041) has the molecular formula C35H41N3O7 and a molecular weight of 615.73 g/mol. Its IUPAC name is 2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid
PubChem CID10699041
Molecular FormulaC35H41N3O7
Molecular Weight615.73 g/mol
Exact Mass615.29
IUPAC Name2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid
SMILESCOc1ccc2c(c1)C(=O)C[C@H](C(=O)NCC(=O)O)N(C(C)=O)[C@@H](CC13CC4CC(CC(C4)C1)C3)C(=O)N2Cc1ccccc1
InChIInChI=1S/C35H41N3O7/c1-21(39)38-29(33(43)36-19-32(41)42)14-31(40)27-13-26(45-2)8-9-28(27)37(20-22-6-4-3-5-7-22)34(44)30(38)18-35-15-23-10-24(16-35)12-25(11-23)17-35/h3-9,13,23-25,29-30H,10-12,14-20H2,1-2H3,(H,36,43)(H,41,42)/t23?,24?,25?,29-,30+,35?/m1/s1
InChIKeyMHEQBVDWTZHIBI-YQDSFSNTSA-N
XLogP4.21
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.73
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid (CID 10699041) is 2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid is COc1ccc2c(c1)C(=O)C[C@H](C(=O)NCC(=O)O)N(C(C)=O)[C@@H](CC13CC4CC(CC(C4)C1)C3)C(=O)N2Cc1ccccc1.
What is the InChIKey of 2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid?
The InChIKey is MHEQBVDWTZHIBI-YQDSFSNTSA-N. The full InChI is InChI=1S/C35H41N3O7/c1-21(39)38-29(33(43)36-19-32(41)42)14-31(40)27-13-26(45-2)8-9-28(27)37(20-22-6-4-3-5-7-22)34(44)30(38)18-35-15-23-10-24(16-35)12-25(11-23)17-35/h3-9,13,23-25,29-30H,10-12,14-20H2,1-2H3,(H,36,43)(H,41,42)/t23?,24?,25?,29-,30+,35?/m1/s1.
What are the key properties of 2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid?
2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid has a molecular weight of 615.73 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 10699041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).