N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide

C43H78N10O11 — CID 139588818

IUPACN-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)CC(O)CCCCCCCCCCCCN=C(N)N)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C43H78N10O11/c1-8-24(3)33-38(59)51-34(25(4)9-2)39(60)53-35(27(6)54)40(61)49-30(23-31(44)56)37(58)48-26(5)42(63)64-28(7)36(41(62)52-33)50-32(57)22-29(55)20-18-16-14-12-10-11-13-15-17-19-21-47-43(45)46/h24-30,33-36,54-55H,8-23H2,1-7H3,(H2,44,56)(H,48,58)(H,49,61)(H,50,57)(H,51,59)(H,52,62)(H,53,60)(H4,45,46,47)/t24-,25+,26-,27-,28-,29?,30-,33-,34+,35-,36+/m1/s1
InChIKeyOVCBAIDIGSSWQK-KDSJKERTSA-N
MW911.16 g/mol
LogP-0.48
Rot. Bonds23

About N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide

N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide (PubChem CID 139588818) has the molecular formula C43H78N10O11 and a molecular weight of 911.16 g/mol. Its IUPAC name is N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide.

Molecular Properties

Compound NameN-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
PubChem CID139588818
Molecular FormulaC43H78N10O11
Molecular Weight911.16 g/mol
Exact Mass910.59
IUPAC NameN-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)CC(O)CCCCCCCCCCCCN=C(N)N)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C43H78N10O11/c1-8-24(3)33-38(59)51-34(25(4)9-2)39(60)53-35(27(6)54)40(61)49-30(23-31(44)56)37(58)48-26(5)42(63)64-28(7)36(41(62)52-33)50-32(57)22-29(55)20-18-16-14-12-10-11-13-15-17-19-21-47-43(45)46/h24-30,33-36,54-55H,8-23H2,1-7H3,(H2,44,56)(H,48,58)(H,49,61)(H,50,57)(H,51,59)(H,52,62)(H,53,60)(H4,45,46,47)/t24-,25+,26-,27-,28-,29?,30-,33-,34+,35-,36+/m1/s1
InChIKeyOVCBAIDIGSSWQK-KDSJKERTSA-N
XLogP-0.48
TPSA348.85 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.16
LogP ≤ 5-0.48
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-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide with MolForge

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Related Compounds

N-[6-(2-amino-2-oxoethyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
CID 74025906
N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-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 177417875
N-[(3R,6R,9R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
CID 177383553
(3R)-N-[(3R,6R,9R,15R,18S,19R)-6-(2-amino-2-oxoethyl)-12-benzyl-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
CID 163004864
N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-12-[(4-hydroxyphenyl)methyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
CID 85125288
N-[(3R,6R,9R,12R,15S,18R)-6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-12-[(4-hydroxyphenyl)methyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
CID 10373669
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
N-[6-(3-amino-3-oxopropyl)-12,15-di(butan-2-yl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-3-hydroxy-4,4-dimethylpentanamide
CID 170073833
15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(hydroxymethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclononadec-18-yl]-3-hydroxypentadecanamide
CID 158828294
N-[6-(3-amino-3-oxopropyl)-9-(hydroxymethyl)-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 122577280
N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide
CID 157225125
2-[(2R,5R)-5-[(2R)-butan-2-yl]-3,6-dioxopiperazin-2-yl]acetamide
CID 163061596

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide?
The IUPAC name of N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide (CID 139588818) is N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide.
What is the SMILES notation for N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide?
The canonical SMILES for N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide is CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)CC(O)CCCCCCCCCCCCN=C(N)N)[C@@H](C)OC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC1=O.
What is the InChIKey of N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide?
The InChIKey is OVCBAIDIGSSWQK-KDSJKERTSA-N. The full InChI is InChI=1S/C43H78N10O11/c1-8-24(3)33-38(59)51-34(25(4)9-2)39(60)53-35(27(6)54)40(61)49-30(23-31(44)56)37(58)48-26(5)42(63)64-28(7)36(41(62)52-33)50-32(57)22-29(55)20-18-16-14-12-10-11-13-15-17-19-21-47-43(45)46/h24-30,33-36,54-55H,8-23H2,1-7H3,(H2,44,56)(H,48,58)(H,49,61)(H,50,57)(H,51,59)(H,52,62)(H,53,60)(H4,45,46,47)/t24-,25+,26-,27-,28-,29?,30-,33-,34+,35-,36+/m1/s1.
What are the key properties of N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide?
N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide has a molecular weight of 911.16 g/mol, XLogP of -0.48, 23 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide is sourced from PubChem (CID 139588818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).