(1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone

C38H57N7O6 — CID 10395028

IUPAC(1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C38H57N7O6/c1-3-25(2)32-38(51)45-22-12-9-18-31(45)37(50)44-21-11-8-17-29(44)34(47)40-27(16-7-10-20-39)36(49)43-23-13-19-30(43)35(48)41-28(33(46)42-32)24-26-14-5-4-6-15-26/h4-6,14-15,25,27-32H,3,7-13,16-24,39H2,1-2H3,(H,40,47)(H,41,48)(H,42,46)/t25-,27+,28+,29-,30-,31+,32-/m0/s1
InChIKeyPKEOLSOHADTJNC-IRULUFEFSA-N
MW707.92 g/mol
LogP1.63
Rot. Bonds8

About (1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone

(1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (PubChem CID 10395028) has the molecular formula C38H57N7O6 and a molecular weight of 707.92 g/mol. Its IUPAC name is (1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone.

Molecular Properties

Compound Name(1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
PubChem CID10395028
Molecular FormulaC38H57N7O6
Molecular Weight707.92 g/mol
Exact Mass707.44
IUPAC Name(1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C38H57N7O6/c1-3-25(2)32-38(51)45-22-12-9-18-31(45)37(50)44-21-11-8-17-29(44)34(47)40-27(16-7-10-20-39)36(49)43-23-13-19-30(43)35(48)41-28(33(46)42-32)24-26-14-5-4-6-15-26/h4-6,14-15,25,27-32H,3,7-13,16-24,39H2,1-2H3,(H,40,47)(H,41,48)(H,42,46)/t25-,27+,28+,29-,30-,31+,32-/m0/s1
InChIKeyPKEOLSOHADTJNC-IRULUFEFSA-N
XLogP1.63
TPSA174.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.92
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The IUPAC name of (1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (CID 10395028) is (1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone.
What is the SMILES notation for (1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The canonical SMILES for (1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O.
What is the InChIKey of (1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The InChIKey is PKEOLSOHADTJNC-IRULUFEFSA-N. The full InChI is InChI=1S/C38H57N7O6/c1-3-25(2)32-38(51)45-22-12-9-18-31(45)37(50)44-21-11-8-17-29(44)34(47)40-27(16-7-10-20-39)36(49)43-23-13-19-30(43)35(48)41-28(33(46)42-32)24-26-14-5-4-6-15-26/h4-6,14-15,25,27-32H,3,7-13,16-24,39H2,1-2H3,(H,40,47)(H,41,48)(H,42,46)/t25-,27+,28+,29-,30-,31+,32-/m0/s1.
What are the key properties of (1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
(1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone has a molecular weight of 707.92 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,11R,17S,20R,23S)-11-(4-aminobutyl)-20-benzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone is sourced from PubChem (CID 10395028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).