4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid

C29H26N4O5 — CID 44581755

IUPAC4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)O
InChIInChI=1S/C29H26N4O5/c1-14(2)12-18(29(37)38)30-20(34)13-33-19-11-7-5-9-16(19)22-24-23(27(35)32(3)28(24)36)21-15-8-4-6-10-17(15)31-25(21)26(22)33/h4-11,14,18,31H,12-13H2,1-3H3,(H,30,34)(H,37,38)
InChIKeyHXWAYWCIKBWVCS-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.27
Rot. Bonds6

About 4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid

4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid (PubChem CID 44581755) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is 4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid
PubChem CID44581755
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC Name4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)O
InChIInChI=1S/C29H26N4O5/c1-14(2)12-18(29(37)38)30-20(34)13-33-19-11-7-5-9-16(19)22-24-23(27(35)32(3)28(24)36)21-15-8-4-6-10-17(15)31-25(21)26(22)33/h4-11,14,18,31H,12-13H2,1-3H3,(H,30,34)(H,37,38)
InChIKeyHXWAYWCIKBWVCS-UHFFFAOYSA-N
XLogP4.27
TPSA124.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid (CID 44581755) is 4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid is CC(C)CC(NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)O.
What is the InChIKey of 4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid?
The InChIKey is HXWAYWCIKBWVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5/c1-14(2)12-18(29(37)38)30-20(34)13-33-19-11-7-5-9-16(19)22-24-23(27(35)32(3)28(24)36)21-15-8-4-6-10-17(15)31-25(21)26(22)33/h4-11,14,18,31H,12-13H2,1-3H3,(H,30,34)(H,37,38).
What are the key properties of 4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid?
4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid has a molecular weight of 510.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 44581755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).