3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid

C29H32N4O6 — CID 4839210

IUPAC3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid
SMILESCC(C)CC(NC(=O)C1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N12)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C29H32N4O6/c1-14(2)12-21(26(35)32-23(15(3)34)29(38)39)31-27(36)22-13-19-16-8-6-7-11-20(16)30-24(19)25-17-9-4-5-10-18(17)28(37)33(22)25/h4-11,14-15,21-23,25,30,34H,12-13H2,1-3H3,(H,31,36)(H,32,35)(H,38,39)
InChIKeyQVWRFGLEXKHDDK-UHFFFAOYSA-N
MW532.60 g/mol
LogP2.12
Rot. Bonds8

About 3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid

3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid (PubChem CID 4839210) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid
PubChem CID4839210
Molecular FormulaC29H32N4O6
Molecular Weight532.60 g/mol
Exact Mass532.23
IUPAC Name3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid
SMILESCC(C)CC(NC(=O)C1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N12)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C29H32N4O6/c1-14(2)12-21(26(35)32-23(15(3)34)29(38)39)31-27(36)22-13-19-16-8-6-7-11-20(16)30-24(19)25-17-9-4-5-10-18(17)28(37)33(22)25/h4-11,14-15,21-23,25,30,34H,12-13H2,1-3H3,(H,31,36)(H,32,35)(H,38,39)
InChIKeyQVWRFGLEXKHDDK-UHFFFAOYSA-N
XLogP2.12
TPSA151.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid (CID 4839210) is 3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid is CC(C)CC(NC(=O)C1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N12)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid?
The InChIKey is QVWRFGLEXKHDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-14(2)12-21(26(35)32-23(15(3)34)29(38)39)31-27(36)22-13-19-16-8-6-7-11-20(16)30-24(19)25-17-9-4-5-10-18(17)28(37)33(22)25/h4-11,14-15,21-23,25,30,34H,12-13H2,1-3H3,(H,31,36)(H,32,35)(H,38,39).
What are the key properties of 3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid?
3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid has a molecular weight of 532.60 g/mol, XLogP of 2.12, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-methyl-2-[(9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl)amino]pentanoyl]amino]butanoic acid is sourced from PubChem (CID 4839210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).