(3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid

C26H28N6O6 — CID 67758971

IUPAC(3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESCc1cccc(NC(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O)c1
InChIInChI=1S/C26H28N6O6/c1-14-5-4-6-15(9-14)29-26(38)32-13-20-17(16-7-2-3-8-18(16)30-20)10-21(32)25(37)28-12-22(33)31-19(24(27)36)11-23(34)35/h2-9,19,21,30H,10-13H2,1H3,(H2,27,36)(H,28,37)(H,29,38)(H,31,33)(H,34,35)/t19-,21+/m0/s1
InChIKeyAHFNNVDTIOEXRB-PZJWPPBQSA-N
MW520.55 g/mol
LogP1.00
Rot. Bonds8

About (3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 67758971) has the molecular formula C26H28N6O6 and a molecular weight of 520.55 g/mol. Its IUPAC name is (3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID67758971
Molecular FormulaC26H28N6O6
Molecular Weight520.55 g/mol
Exact Mass520.21
IUPAC Name(3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESCc1cccc(NC(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O)c1
InChIInChI=1S/C26H28N6O6/c1-14-5-4-6-15(9-14)29-26(38)32-13-20-17(16-7-2-3-8-18(16)30-20)10-21(32)25(37)28-12-22(33)31-19(24(27)36)11-23(34)35/h2-9,19,21,30H,10-13H2,1H3,(H2,27,36)(H,28,37)(H,29,38)(H,31,33)(H,34,35)/t19-,21+/m0/s1
InChIKeyAHFNNVDTIOEXRB-PZJWPPBQSA-N
XLogP1.00
TPSA186.72 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 51.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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 (3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 67758971) is (3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid is Cc1cccc(NC(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O)c1.
What is the InChIKey of (3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is AHFNNVDTIOEXRB-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H28N6O6/c1-14-5-4-6-15(9-14)29-26(38)32-13-20-17(16-7-2-3-8-18(16)30-20)10-21(32)25(37)28-12-22(33)31-19(24(27)36)11-23(34)35/h2-9,19,21,30H,10-13H2,1H3,(H2,27,36)(H,28,37)(H,29,38)(H,31,33)(H,34,35)/t19-,21+/m0/s1.
What are the key properties of (3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid?
(3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 520.55 g/mol, XLogP of 1.00, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[[2-[[(3R)-2-[(3-methylphenyl)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67758971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).