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

C24H27N5O5 — CID 162801705

IUPACN-[(3S,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=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/C24H27N5O5/c1-27-10-5-8-17(27)21(31)25-15-12-18-22(32)26-16-9-11-28(19(16)23(33)29(18)13-15)24(34)20(30)14-6-3-2-4-7-14/h2-8,10,15-16,18-20,30H,9,11-13H2,1H3,(H,25,31)(H,26,32)/t15-,16-,18+,19+,20+/m1/s1
InChIKeyJCVGWYNZQKEWFM-CJGGRQNCSA-N
MW465.51 g/mol
LogP-0.44
Rot. Bonds4

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

N-[(3S,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 162801705) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-[(3S,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide
PubChem CID162801705
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC NameN-[(3S,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=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/C24H27N5O5/c1-27-10-5-8-17(27)21(31)25-15-12-18-22(32)26-16-9-11-28(19(16)23(33)29(18)13-15)24(34)20(30)14-6-3-2-4-7-14/h2-8,10,15-16,18-20,30H,9,11-13H2,1H3,(H,25,31)(H,26,32)/t15-,16-,18+,19+,20+/m1/s1
InChIKeyJCVGWYNZQKEWFM-CJGGRQNCSA-N
XLogP-0.44
TPSA123.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(4-benzoyl-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl)-1-methylpyrrole-2-carboxamide
CID 3334015
N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3744024
N-[(3S,7S,10R,12S)-4-(3,3-dimethylbutanoyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide
CID 11865960
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-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]acetamide
CID 5178152
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
N-[4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-hydroxy-2-phenylacetamide
CID 3743516
N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]furan-2-carboxamide
CID 3502341
N-[4-(1-methylpyrrole-2-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide
CID 3710053
N-[4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3532943
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-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3733495

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(3S,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide (CID 162801705) is N-[(3S,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(3S,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(3S,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=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,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is JCVGWYNZQKEWFM-CJGGRQNCSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-27-10-5-8-17(27)21(31)25-15-12-18-22(32)26-16-9-11-28(19(16)23(33)29(18)13-15)24(34)20(30)14-6-3-2-4-7-14/h2-8,10,15-16,18-20,30H,9,11-13H2,1H3,(H,25,31)(H,26,32)/t15-,16-,18+,19+,20+/m1/s1.
What are the key properties of N-[(3S,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide?
N-[(3S,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 465.51 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,10S,12R)-4-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 162801705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).