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

C40H72N10O11 — CID 122577280

IUPACN-[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
SMILESCC1NC(=O)C(CCC(N)=O)NC(=O)C(CO)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/c1-23(2)32-37(58)48-28(21-51)35(56)47-27(17-18-30(41)53)34(55)45-25(5)39(60)61-22-29(36(57)49-33(24(3)4)38(59)50-32)46-31(54)20-26(52)16-14-12-10-8-6-7-9-11-13-15-19-44-40(42)43/h23-29,32-33,51-52H,6-22H2,1-5H3,(H2,41,53)(H,45,55)(H,46,54)(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H4,42,43,44)
InChIKeySAPQRXCAAHLVOF-UHFFFAOYSA-N
MW869.07 g/mol
LogP-1.64
Rot. Bonds22

About 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

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 (PubChem CID 122577280) has the molecular formula C40H72N10O11 and a molecular weight of 869.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID122577280
Molecular FormulaC40H72N10O11
Molecular Weight869.07 g/mol
Exact Mass868.54
IUPAC NameN-[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
SMILESCC1NC(=O)C(CCC(N)=O)NC(=O)C(CO)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/c1-23(2)32-37(58)48-28(21-51)35(56)47-27(17-18-30(41)53)34(55)45-25(5)39(60)61-22-29(36(57)49-33(24(3)4)38(59)50-32)46-31(54)20-26(52)16-14-12-10-8-6-7-9-11-13-15-19-44-40(42)43/h23-29,32-33,51-52H,6-22H2,1-5H3,(H2,41,53)(H,45,55)(H,46,54)(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H4,42,43,44)
InChIKeySAPQRXCAAHLVOF-UHFFFAOYSA-N
XLogP-1.64
TPSA348.85 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds22
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-(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 with MolForge

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Related Compounds

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
15-(1-aminoethylideneamino)-N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3-methyl-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 158038102
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-[(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-[(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
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
(2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
CID 101007628
(2S)-2-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-9-ethylidene-27-[[(3R)-3-hydroxydodecanoyl]amino]-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
CID 86289347

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1NC(=O)C(CCC(N)=O)NC(=O)C(CO)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-(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?
The InChIKey is SAPQRXCAAHLVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N10O11/c1-23(2)32-37(58)48-28(21-51)35(56)47-27(17-18-30(41)53)34(55)45-25(5)39(60)61-22-29(36(57)49-33(24(3)4)38(59)50-32)46-31(54)20-26(52)16-14-12-10-8-6-7-9-11-13-15-19-44-40(42)43/h23-29,32-33,51-52H,6-22H2,1-5H3,(H2,41,53)(H,45,55)(H,46,54)(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H4,42,43,44).
What are the key properties of 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?
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 has a molecular weight of 869.07 g/mol, XLogP of -1.64, 22 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122577280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).