N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide

C40H72N10O11 — CID 122577376

IUPACN-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
SMILESCC1NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(NC(=O)CC(O)CCCCCCCCCCCCN=C(N)N)COC1=O
InChIInChI=1S/C40H72N10O11/c1-22(2)31-36(57)49-32(23(3)4)37(58)50-33(25(6)51)38(59)47-27(20-29(41)53)34(55)45-24(5)39(60)61-21-28(35(56)48-31)46-30(54)19-26(52)17-15-13-11-9-7-8-10-12-14-16-18-44-40(42)43/h22-28,31-33,51-52H,7-21H2,1-6H3,(H2,41,53)(H,45,55)(H,46,54)(H,47,59)(H,48,56)(H,49,57)(H,50,58)(H4,42,43,44)
InChIKeyGAHHMQPAOOXQGC-UHFFFAOYSA-N
MW869.07 g/mol
LogP-1.64
Rot. Bonds21

About N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide

N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide (PubChem CID 122577376) has the molecular formula C40H72N10O11 and a molecular weight of 869.07 g/mol. Its IUPAC name is N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide.

Molecular Properties

Compound NameN-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
PubChem CID122577376
Molecular FormulaC40H72N10O11
Molecular Weight869.07 g/mol
Exact Mass868.54
IUPAC NameN-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
SMILESCC1NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(NC(=O)CC(O)CCCCCCCCCCCCN=C(N)N)COC1=O
InChIInChI=1S/C40H72N10O11/c1-22(2)31-36(57)49-32(23(3)4)37(58)50-33(25(6)51)38(59)47-27(20-29(41)53)34(55)45-24(5)39(60)61-21-28(35(56)48-31)46-30(54)19-26(52)17-15-13-11-9-7-8-10-12-14-16-18-44-40(42)43/h22-28,31-33,51-52H,7-21H2,1-6H3,(H2,41,53)(H,45,55)(H,46,54)(H,47,59)(H,48,56)(H,49,57)(H,50,58)(H4,42,43,44)
InChIKeyGAHHMQPAOOXQGC-UHFFFAOYSA-N
XLogP-1.64
TPSA348.85 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.07
LogP ≤ 5-1.64
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

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 N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide?
The IUPAC name of N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide (CID 122577376) is N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide.
What is the SMILES notation for N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide?
The canonical SMILES for N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide is CC1NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(NC(=O)CC(O)CCCCCCCCCCCCN=C(N)N)COC1=O.
What is the InChIKey of N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide?
The InChIKey is GAHHMQPAOOXQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N10O11/c1-22(2)31-36(57)49-32(23(3)4)37(58)50-33(25(6)51)38(59)47-27(20-29(41)53)34(55)45-24(5)39(60)61-21-28(35(56)48-31)46-30(54)19-26(52)17-15-13-11-9-7-8-10-12-14-16-18-44-40(42)43/h22-28,31-33,51-52H,7-21H2,1-6H3,(H2,41,53)(H,45,55)(H,46,54)(H,47,59)(H,48,56)(H,49,57)(H,50,58)(H4,42,43,44).
What are the key properties of N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide?
N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide has a molecular weight of 869.07 g/mol, XLogP of -1.64, 21 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3-methyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide is sourced from PubChem (CID 122577376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).