N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide

C27H32N4O4 — CID 10238825

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCOc1ccc(CC(=O)NC2(C(=O)N[C@H](C(N)=O)C(C)C)CCc3[nH]c4ccccc4c3C2)cc1
InChIInChI=1S/C27H32N4O4/c1-16(2)24(25(28)33)30-26(34)27(31-23(32)14-17-8-10-18(35-3)11-9-17)13-12-22-20(15-27)19-6-4-5-7-21(19)29-22/h4-11,16,24,29H,12-15H2,1-3H3,(H2,28,33)(H,30,34)(H,31,32)/t24-,27?/m0/s1
InChIKeyWRURBELQCKTMFX-BXXZMZEQSA-N
MW476.58 g/mol
LogP2.39
Rot. Bonds8

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 10238825) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID10238825
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCOc1ccc(CC(=O)NC2(C(=O)N[C@H](C(N)=O)C(C)C)CCc3[nH]c4ccccc4c3C2)cc1
InChIInChI=1S/C27H32N4O4/c1-16(2)24(25(28)33)30-26(34)27(31-23(32)14-17-8-10-18(35-3)11-9-17)13-12-22-20(15-27)19-6-4-5-7-21(19)29-22/h4-11,16,24,29H,12-15H2,1-3H3,(H2,28,33)(H,30,34)(H,31,32)/t24-,27?/m0/s1
InChIKeyWRURBELQCKTMFX-BXXZMZEQSA-N
XLogP2.39
TPSA126.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 10238825) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is COc1ccc(CC(=O)NC2(C(=O)N[C@H](C(N)=O)C(C)C)CCc3[nH]c4ccccc4c3C2)cc1.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is WRURBELQCKTMFX-BXXZMZEQSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-16(2)24(25(28)33)30-26(34)27(31-23(32)14-17-8-10-18(35-3)11-9-17)13-12-22-20(15-27)19-6-4-5-7-21(19)29-22/h4-11,16,24,29H,12-15H2,1-3H3,(H2,28,33)(H,30,34)(H,31,32)/t24-,27?/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 10238825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).