2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine

C38H71N9O7 — CID 138479043

IUPAC2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine
SMILESCCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COCCCN=C(N)N)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C38H71N9O7/c1-7-8-9-13-17-31-26(5)37(52)47(6)30(20-24(2)3)35(50)46-32(27-15-11-10-12-16-27)36(51)44-28(21-39)33(48)45-29(34(49)43-25(4)22-54-31)23-53-19-14-18-42-38(40)41/h24-32H,7-23,39H2,1-6H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)(H4,40,41,42)/t25-,26-,28+,29+,30+,31-,32+/m1/s1
InChIKeyKBEUWQXYGBVJFJ-QXDHHGDSSA-N
MW766.04 g/mol
LogP1.04
Rot. Bonds15

About 2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine

2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine (PubChem CID 138479043) has the molecular formula C38H71N9O7 and a molecular weight of 766.04 g/mol. Its IUPAC name is 2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine
PubChem CID138479043
Molecular FormulaC38H71N9O7
Molecular Weight766.04 g/mol
Exact Mass765.55
IUPAC Name2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine
SMILESCCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COCCCN=C(N)N)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C38H71N9O7/c1-7-8-9-13-17-31-26(5)37(52)47(6)30(20-24(2)3)35(50)46-32(27-15-11-10-12-16-27)36(51)44-28(21-39)33(48)45-29(34(49)43-25(4)22-54-31)23-53-19-14-18-42-38(40)41/h24-32H,7-23,39H2,1-6H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)(H4,40,41,42)/t25-,26-,28+,29+,30+,31-,32+/m1/s1
InChIKeyKBEUWQXYGBVJFJ-QXDHHGDSSA-N
XLogP1.04
TPSA245.59 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.04
LogP ≤ 51.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine?
The IUPAC name of 2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine (CID 138479043) is 2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine.
What is the SMILES notation for 2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine?
The canonical SMILES for 2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine is CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COCCCN=C(N)N)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.
What is the InChIKey of 2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine?
The InChIKey is KBEUWQXYGBVJFJ-QXDHHGDSSA-N. The full InChI is InChI=1S/C38H71N9O7/c1-7-8-9-13-17-31-26(5)37(52)47(6)30(20-24(2)3)35(50)46-32(27-15-11-10-12-16-27)36(51)44-28(21-39)33(48)45-29(34(49)43-25(4)22-54-31)23-53-19-14-18-42-38(40)41/h24-32H,7-23,39H2,1-6H3,(H,43,49)(H,44,51)(H,45,48)(H,46,50)(H4,40,41,42)/t25-,26-,28+,29+,30+,31-,32+/m1/s1.
What are the key properties of 2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine?
2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine has a molecular weight of 766.04 g/mol, XLogP of 1.04, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methoxy]propyl]guanidine is sourced from PubChem (CID 138479043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).