6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide

C28H40N6O6 — CID 46907395

IUPAC6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide
SMILESCC[C@H](C)[C@H]1CC(=O)NCC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N1
InChIInChI=1S/C28H40N6O6/c1-3-17(2)22-15-25(36)29-16-26(37)31-21(11-5-4-6-12-24(35)34-40)27(38)33-23(28(39)32-22)14-19-13-18-9-7-8-10-20(18)30-19/h7-10,13,17,21-23,30,40H,3-6,11-12,14-16H2,1-2H3,(H,29,36)(H,31,37)(H,32,39)(H,33,38)(H,34,35)/t17-,21-,22+,23-/m0/s1
InChIKeyBHNXPOVVFQRABM-QMZRJTEUSA-N
MW556.66 g/mol
LogP1.19
Rot. Bonds10

About 6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide

6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide (PubChem CID 46907395) has the molecular formula C28H40N6O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is 6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide
PubChem CID46907395
Molecular FormulaC28H40N6O6
Molecular Weight556.66 g/mol
Exact Mass556.30
IUPAC Name6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide
SMILESCC[C@H](C)[C@H]1CC(=O)NCC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N1
InChIInChI=1S/C28H40N6O6/c1-3-17(2)22-15-25(36)29-16-26(37)31-21(11-5-4-6-12-24(35)34-40)27(38)33-23(28(39)32-22)14-19-13-18-9-7-8-10-20(18)30-19/h7-10,13,17,21-23,30,40H,3-6,11-12,14-16H2,1-2H3,(H,29,36)(H,31,37)(H,32,39)(H,33,38)(H,34,35)/t17-,21-,22+,23-/m0/s1
InChIKeyBHNXPOVVFQRABM-QMZRJTEUSA-N
XLogP1.19
TPSA181.52 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 51.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide?
The IUPAC name of 6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide (CID 46907395) is 6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide?
The canonical SMILES for 6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide is CC[C@H](C)[C@H]1CC(=O)NCC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N1.
What is the InChIKey of 6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide?
The InChIKey is BHNXPOVVFQRABM-QMZRJTEUSA-N. The full InChI is InChI=1S/C28H40N6O6/c1-3-17(2)22-15-25(36)29-16-26(37)31-21(11-5-4-6-12-24(35)34-40)27(38)33-23(28(39)32-22)14-19-13-18-9-7-8-10-20(18)30-19/h7-10,13,17,21-23,30,40H,3-6,11-12,14-16H2,1-2H3,(H,29,36)(H,31,37)(H,32,39)(H,33,38)(H,34,35)/t17-,21-,22+,23-/m0/s1.
What are the key properties of 6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide?
6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide has a molecular weight of 556.66 g/mol, XLogP of 1.19, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S,8S,11R)-11-[(2S)-butan-2-yl]-8-(1H-indol-2-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 46907395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).