(E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide

C23H38N4O5 — CID 163105841

IUPAC(E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide
SMILESCC[C@@H](C)[C@@H]1NC(=O)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)/C=C/CCC(C)C)CCCNC1=O
InChIInChI=1S/C23H38N4O5/c1-6-15(4)19-22(31)24-13-9-11-17(26-18(28)12-8-7-10-14(2)3)21(30)25-16(5)20(29)23(32)27-19/h8,12,14-17,19H,6-7,9-11,13H2,1-5H3,(H,24,31)(H,25,30)(H,26,28)(H,27,32)/b12-8+/t15-,16+,17+,19+/m1/s1
InChIKeyRMXQEJCLTAHJSJ-ZIMCAZLESA-N
MW450.58 g/mol
LogP0.98
Rot. Bonds7

About (E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide

(E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide (PubChem CID 163105841) has the molecular formula C23H38N4O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is (E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide
PubChem CID163105841
Molecular FormulaC23H38N4O5
Molecular Weight450.58 g/mol
Exact Mass450.28
IUPAC Name(E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide
SMILESCC[C@@H](C)[C@@H]1NC(=O)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)/C=C/CCC(C)C)CCCNC1=O
InChIInChI=1S/C23H38N4O5/c1-6-15(4)19-22(31)24-13-9-11-17(26-18(28)12-8-7-10-14(2)3)21(30)25-16(5)20(29)23(32)27-19/h8,12,14-17,19H,6-7,9-11,13H2,1-5H3,(H,24,31)(H,25,30)(H,26,28)(H,27,32)/b12-8+/t15-,16+,17+,19+/m1/s1
InChIKeyRMXQEJCLTAHJSJ-ZIMCAZLESA-N
XLogP0.98
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide?
The IUPAC name of (E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide (CID 163105841) is (E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide.
What is the SMILES notation for (E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide?
The canonical SMILES for (E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide is CC[C@@H](C)[C@@H]1NC(=O)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)/C=C/CCC(C)C)CCCNC1=O.
What is the InChIKey of (E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide?
The InChIKey is RMXQEJCLTAHJSJ-ZIMCAZLESA-N. The full InChI is InChI=1S/C23H38N4O5/c1-6-15(4)19-22(31)24-13-9-11-17(26-18(28)12-8-7-10-14(2)3)21(30)25-16(5)20(29)23(32)27-19/h8,12,14-17,19H,6-7,9-11,13H2,1-5H3,(H,24,31)(H,25,30)(H,26,28)(H,27,32)/b12-8+/t15-,16+,17+,19+/m1/s1.
What are the key properties of (E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide?
(E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide has a molecular weight of 450.58 g/mol, XLogP of 0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S,7S,10S)-3-[(2R)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methylhept-2-enamide is sourced from PubChem (CID 163105841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).