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

C38H70N8O7 — CID 155120874

IUPAC2-[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]-N-(3-aminopropyl)acetamide
SMILESCCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](CC(=O)NCCCN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C38H70N8O7/c1-6-8-9-14-19-31-26(4)38(52)46(5)30(16-7-2)36(50)45-33(27-17-12-10-11-13-18-27)37(51)44-29(23-40)35(49)43-28(22-32(47)41-21-15-20-39)34(48)42-25(3)24-53-31/h25-31,33H,6-24,39-40H2,1-5H3,(H,41,47)(H,42,48)(H,43,49)(H,44,51)(H,45,50)/t25-,26-,28+,29+,30+,31-,33+/m1/s1
InChIKeyHLDUQDAZLRBCHZ-HKSCDOGFSA-N
MW751.03 g/mol
LogP1.36
Rot. Bonds14

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

2-[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]-N-(3-aminopropyl)acetamide (PubChem CID 155120874) has the molecular formula C38H70N8O7 and a molecular weight of 751.03 g/mol. Its IUPAC name is 2-[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]-N-(3-aminopropyl)acetamide.

Molecular Properties

Compound Name2-[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]-N-(3-aminopropyl)acetamide
PubChem CID155120874
Molecular FormulaC38H70N8O7
Molecular Weight751.03 g/mol
Exact Mass750.54
IUPAC Name2-[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]-N-(3-aminopropyl)acetamide
SMILESCCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](CC(=O)NCCCN)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C38H70N8O7/c1-6-8-9-14-19-31-26(4)38(52)46(5)30(16-7-2)36(50)45-33(27-17-12-10-11-13-18-27)37(51)44-29(23-40)35(49)43-28(22-32(47)41-21-15-20-39)34(48)42-25(3)24-53-31/h25-31,33H,6-24,39-40H2,1-5H3,(H,41,47)(H,42,48)(H,43,49)(H,44,51)(H,45,50)/t25-,26-,28+,29+,30+,31-,33+/m1/s1
InChIKeyHLDUQDAZLRBCHZ-HKSCDOGFSA-N
XLogP1.36
TPSA227.08 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.03
LogP ≤ 51.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]-N-(3-aminopropyl)acetamide?
The IUPAC name of 2-[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]-N-(3-aminopropyl)acetamide (CID 155120874) is 2-[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]-N-(3-aminopropyl)acetamide.
What is the SMILES notation for 2-[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]-N-(3-aminopropyl)acetamide?
The canonical SMILES for 2-[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]-N-(3-aminopropyl)acetamide is CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](CC(=O)NCCCN)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 2-[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]-N-(3-aminopropyl)acetamide?
The InChIKey is HLDUQDAZLRBCHZ-HKSCDOGFSA-N. The full InChI is InChI=1S/C38H70N8O7/c1-6-8-9-14-19-31-26(4)38(52)46(5)30(16-7-2)36(50)45-33(27-17-12-10-11-13-18-27)37(51)44-29(23-40)35(49)43-28(22-32(47)41-21-15-20-39)34(48)42-25(3)24-53-31/h25-31,33H,6-24,39-40H2,1-5H3,(H,41,47)(H,42,48)(H,43,49)(H,44,51)(H,45,50)/t25-,26-,28+,29+,30+,31-,33+/m1/s1.
What are the key properties of 2-[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]-N-(3-aminopropyl)acetamide?
2-[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]-N-(3-aminopropyl)acetamide has a molecular weight of 751.03 g/mol, XLogP of 1.36, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]-N-(3-aminopropyl)acetamide is sourced from PubChem (CID 155120874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).