2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid

C34H38ClN3O7 — CID 10604116

IUPAC2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid
SMILESCOC(=O)N1[C@@H](C(=O)NCC(=O)O)CC(=O)c2ccccc2N(Cc2ccccc2Cl)C(=O)[C@@H]1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H38ClN3O7/c1-45-33(44)38-27(31(42)36-18-30(40)41)13-29(39)24-7-3-5-9-26(24)37(19-23-6-2-4-8-25(23)35)32(43)28(38)17-34-14-20-10-21(15-34)12-22(11-20)16-34/h2-9,20-22,27-28H,10-19H2,1H3,(H,36,42)(H,40,41)/t20?,21?,22?,27-,28+,34?/m1/s1
InChIKeyUKZMUSIXKLMSGM-LZLUXTLPSA-N
MW636.15 g/mol
LogP5.07
Rot. Bonds7

About 2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid

2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid (PubChem CID 10604116) has the molecular formula C34H38ClN3O7 and a molecular weight of 636.15 g/mol. Its IUPAC name is 2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid
PubChem CID10604116
Molecular FormulaC34H38ClN3O7
Molecular Weight636.15 g/mol
Exact Mass635.24
IUPAC Name2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid
SMILESCOC(=O)N1[C@@H](C(=O)NCC(=O)O)CC(=O)c2ccccc2N(Cc2ccccc2Cl)C(=O)[C@@H]1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H38ClN3O7/c1-45-33(44)38-27(31(42)36-18-30(40)41)13-29(39)24-7-3-5-9-26(24)37(19-23-6-2-4-8-25(23)35)32(43)28(38)17-34-14-20-10-21(15-34)12-22(11-20)16-34/h2-9,20-22,27-28H,10-19H2,1H3,(H,36,42)(H,40,41)/t20?,21?,22?,27-,28+,34?/m1/s1
InChIKeyUKZMUSIXKLMSGM-LZLUXTLPSA-N
XLogP5.07
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.15
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid with MolForge

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Related Compounds

3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid
CID 10651206
(2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid
CID 10698813
benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate
CID 18788138
benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate
CID 10604120
2-(1-adamantyl)-N-[(2-chlorophenyl)methyl]acetamide
CID 8934558
1-benzyl-N-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110387587
(3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid
CID 10719865
2-(1-adamantyl)-N-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]acetamide
CID 7601493
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190874
(2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 118759681
(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid (CID 10604116) is 2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid is COC(=O)N1[C@@H](C(=O)NCC(=O)O)CC(=O)c2ccccc2N(Cc2ccccc2Cl)C(=O)[C@@H]1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid?
The InChIKey is UKZMUSIXKLMSGM-LZLUXTLPSA-N. The full InChI is InChI=1S/C34H38ClN3O7/c1-45-33(44)38-27(31(42)36-18-30(40)41)13-29(39)24-7-3-5-9-26(24)37(19-23-6-2-4-8-25(23)35)32(43)28(38)17-34-14-20-10-21(15-34)12-22(11-20)16-34/h2-9,20-22,27-28H,10-19H2,1H3,(H,36,42)(H,40,41)/t20?,21?,22?,27-,28+,34?/m1/s1.
What are the key properties of 2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid?
2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid has a molecular weight of 636.15 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,5R)-3-(1-adamantylmethyl)-1-[(2-chlorophenyl)methyl]-4-methoxycarbonyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 10604116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).