(2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone

C37H69N7O7 — CID 155228524

IUPAC(2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone
SMILESCCCCCC[C@H]1O[C@@H](C)NC(=O)[C@H](COCCCCN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C37H69N7O7/c1-6-8-9-14-20-31-25(3)37(49)44(5)30(17-7-2)35(47)43-32(27-18-12-10-11-13-19-27)36(48)41-28(23-39)33(45)42-29(24-50-22-16-15-21-38)34(46)40-26(4)51-31/h25-32H,6-24,38-39H2,1-5H3,(H,40,46)(H,41,48)(H,42,45)(H,43,47)/t25-,26+,28+,29+,30+,31-,32+/m1/s1
InChIKeyMRYIJHCQCDWBBJ-WXNOHANISA-N
MW724.00 g/mol
LogP2.22
Rot. Bonds15

About (2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone

(2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone (PubChem CID 155228524) has the molecular formula C37H69N7O7 and a molecular weight of 724.00 g/mol. Its IUPAC name is (2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone.

Molecular Properties

Compound Name(2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone
PubChem CID155228524
Molecular FormulaC37H69N7O7
Molecular Weight724.00 g/mol
Exact Mass723.53
IUPAC Name(2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone
SMILESCCCCCC[C@H]1O[C@@H](C)NC(=O)[C@H](COCCCCN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C37H69N7O7/c1-6-8-9-14-20-31-25(3)37(49)44(5)30(17-7-2)35(47)43-32(27-18-12-10-11-13-19-27)36(48)41-28(23-39)33(45)42-29(24-50-22-16-15-21-38)34(46)40-26(4)51-31/h25-32H,6-24,38-39H2,1-5H3,(H,40,46)(H,41,48)(H,42,45)(H,43,47)/t25-,26+,28+,29+,30+,31-,32+/m1/s1
InChIKeyMRYIJHCQCDWBBJ-WXNOHANISA-N
XLogP2.22
TPSA207.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.00
LogP ≤ 52.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone?
The IUPAC name of (2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone (CID 155228524) is (2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone.
What is the SMILES notation for (2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone?
The canonical SMILES for (2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone is CCCCCC[C@H]1O[C@@H](C)NC(=O)[C@H](COCCCCN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C.
What is the InChIKey of (2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone?
The InChIKey is MRYIJHCQCDWBBJ-WXNOHANISA-N. The full InChI is InChI=1S/C37H69N7O7/c1-6-8-9-14-20-31-25(3)37(49)44(5)30(17-7-2)35(47)43-32(27-18-12-10-11-13-19-27)36(48)41-28(23-39)33(45)42-29(24-50-22-16-15-21-38)34(46)40-26(4)51-31/h25-32H,6-24,38-39H2,1-5H3,(H,40,46)(H,41,48)(H,42,45)(H,43,47)/t25-,26+,28+,29+,30+,31-,32+/m1/s1.
What are the key properties of (2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone?
(2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone has a molecular weight of 724.00 g/mol, XLogP of 2.22, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11S,14S,17R,18R)-5-(4-aminobutoxymethyl)-8-(aminomethyl)-11-cycloheptyl-18-hexyl-2,15,17-trimethyl-14-propyl-1-oxa-3,6,9,12,15-pentazacyclooctadecane-4,7,10,13,16-pentone is sourced from PubChem (CID 155228524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).