trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone

C22H41N7O8 — CID 134256175

About trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone

trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone (PubChem CID 134256175) has the molecular formula C22H41N7O8 and a molecular weight of 531.61 g/mol. Its IUPAC name is trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone.

Molecular Properties

• Compound Name: trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone
• PubChem CID: 134256175
• Molecular Formula: C22H41N7O8
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.30
• IUPAC Name: trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone
• SMILES: CCC(C)C1NC(=O)COCCOCCNC(=O)[C@H](CO)NC(=O)N[C@@H](CCCCN)C(=O)NNC1=O
• InChI: InChI=1S/C22H41N7O8/c1-3-14(2)18-21(34)29-28-20(33)15(6-4-5-7-23)25-22(35)26-16(12-30)19(32)24-8-9-36-10-11-37-13-17(31)27-18/h14-16,18,30H,3-13,23H2,1-2H3,(H,24,32)(H,27,31)(H,28,33)(H,29,34)(H2,25,26,35)/t14?,15-,16-,18?/m0/s1
• InChIKey: OYTRYNBFCCTNNP-LPMVOBIJSA-N
• XLogP: -3.01
• TPSA: 222.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone?

The IUPAC name of trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone (CID 134256175) is trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone.

What is the SMILES notation for trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone?

The canonical SMILES for trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone is CCC(C)C1NC(=O)COCCOCCNC(=O)[C@H](CO)NC(=O)N[C@@H](CCCCN)C(=O)NNC1=O.

What is the InChIKey of trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone?

The InChIKey is OYTRYNBFCCTNNP-LPMVOBIJSA-N. The full InChI is InChI=1S/C22H41N7O8/c1-3-14(2)18-21(34)29-28-20(33)15(6-4-5-7-23)25-22(35)26-16(12-30)19(32)24-8-9-36-10-11-37-13-17(31)27-18/h14-16,18,30H,3-13,23H2,1-2H3,(H,24,32)(H,27,31)(H,28,33)(H,29,34)(H2,25,26,35)/t14?,15-,16-,18?/m0/s1.

What are the key properties of trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone?

trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone has a molecular weight of 531.61 g/mol, XLogP of -3.01, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone is sourced from PubChem (CID 134256175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).