N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide

C27H30N4O6 — CID 11882130

IUPACN-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1CC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)[C@@H](O)c4ccccc4)[C@@H]3C(=O)N2C1
InChIInChI=1S/C27H30N4O6/c1-37-21-10-6-5-9-17(21)13-22(32)28-18-14-20-25(34)29-19-11-12-30(23(19)26(35)31(20)15-18)27(36)24(33)16-7-3-2-4-8-16/h2-10,18-20,23-24,33H,11-15H2,1H3,(H,28,32)(H,29,34)/t18-,19-,20+,23-,24-/m0/s1
InChIKeyZFFPUCYYYJFLQE-ULSZTJCNSA-N
MW506.56 g/mol
LogP0.16
Rot. Bonds6

About N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide

N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide (PubChem CID 11882130) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide
PubChem CID11882130
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC NameN-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1CC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)[C@@H](O)c4ccccc4)[C@@H]3C(=O)N2C1
InChIInChI=1S/C27H30N4O6/c1-37-21-10-6-5-9-17(21)13-22(32)28-18-14-20-25(34)29-19-11-12-30(23(19)26(35)31(20)15-18)27(36)24(33)16-7-3-2-4-8-16/h2-10,18-20,23-24,33H,11-15H2,1H3,(H,28,32)(H,29,34)/t18-,19-,20+,23-,24-/m0/s1
InChIKeyZFFPUCYYYJFLQE-ULSZTJCNSA-N
XLogP0.16
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide with MolForge

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Related Compounds

N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
CID 11865917
N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-2-(2-methoxyphenyl)acetamide
CID 4984065
N-[(3S,7S,10R,12S)-2,9-dioxo-4-(thiophene-2-carbonyl)-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide
CID 11865954
N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 11865880
N-[4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide
CID 3667549
N-[(3S,7S,10R,12S)-4-(4-methoxybenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
CID 11865868
N-[(3S,7S,10R,12S)-4-(2,5-dimethylbenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-thiophen-2-ylacetamide
CID 11865979
N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide
CID 3334015
(3R,7S,8aS)-3-benzyl-7-[(2-methoxyphenyl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853027
N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
CID 5178152
(3S,7S,8aS)-7-[(2-methoxyphenyl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56854173
N-[4-(3-fluorobenzoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-4-methoxybenzamide
CID 3876270

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide?
The IUPAC name of N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide (CID 11882130) is N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide?
The canonical SMILES for N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide is COc1ccccc1CC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)[C@@H](O)c4ccccc4)[C@@H]3C(=O)N2C1.
What is the InChIKey of N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide?
The InChIKey is ZFFPUCYYYJFLQE-ULSZTJCNSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-37-21-10-6-5-9-17(21)13-22(32)28-18-14-20-25(34)29-19-11-12-30(23(19)26(35)31(20)15-18)27(36)24(33)16-7-3-2-4-8-16/h2-10,18-20,23-24,33H,11-15H2,1H3,(H,28,32)(H,29,34)/t18-,19-,20+,23-,24-/m0/s1.
What are the key properties of N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide?
N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide has a molecular weight of 506.56 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,10R,12S)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 11882130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).