octyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate

C33H52N8O7 — CID 10258950

IUPACoctyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate
SMILESCCCCCCCCOC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@@H](CC)NC(=O)c2cccc(c2)CNC1=O
InChIInChI=1S/C33H52N8O7/c1-4-6-7-8-9-10-17-48-28(43)19-25-30(45)37-20-22-13-11-14-23(18-22)29(44)40-24(5-2)32(47)41(3)26(15-12-16-36-33(34)35)31(46)38-21-27(42)39-25/h11,13-14,18,24-26H,4-10,12,15-17,19-21H2,1-3H3,(H,37,45)(H,38,46)(H,39,42)(H,40,44)(H4,34,35,36)/t24-,25+,26+/m1/s1
InChIKeyGHSVBTPFDXOKEP-ZNZIZOMTSA-N
MW672.83 g/mol
LogP0.60
Rot. Bonds14

About octyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate

octyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate (PubChem CID 10258950) has the molecular formula C33H52N8O7 and a molecular weight of 672.83 g/mol. Its IUPAC name is octyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate.

Molecular Properties

Compound Nameoctyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate
PubChem CID10258950
Molecular FormulaC33H52N8O7
Molecular Weight672.83 g/mol
Exact Mass672.40
IUPAC Nameoctyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate
SMILESCCCCCCCCOC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@@H](CC)NC(=O)c2cccc(c2)CNC1=O
InChIInChI=1S/C33H52N8O7/c1-4-6-7-8-9-10-17-48-28(43)19-25-30(45)37-20-22-13-11-14-23(18-22)29(44)40-24(5-2)32(47)41(3)26(15-12-16-36-33(34)35)31(46)38-21-27(42)39-25/h11,13-14,18,24-26H,4-10,12,15-17,19-21H2,1-3H3,(H,37,45)(H,38,46)(H,39,42)(H,40,44)(H4,34,35,36)/t24-,25+,26+/m1/s1
InChIKeyGHSVBTPFDXOKEP-ZNZIZOMTSA-N
XLogP0.60
TPSA227.41 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 octyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate with MolForge

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Related Compounds

2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide
CID 54553890
3-[(7S,13S)-13-[2-[[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]methylamino]-2-oxoethyl]-4-ethyl-6-methyl-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-7-yl]propyl-(diaminomethylidene)azanium
CID 59955021
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-4-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10603456
2-[3-[11-[(4-hydroxyphenyl)methyl]-13-methyl-14-[3-(methylamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 177133699
2-[(2R,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 172635997
2-[11-[(4-aminophenyl)methyl]-14-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid
CID 54294314
2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(phenacylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
CID 10327459
2-[3-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine
CID 122379479
2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 10392324
methyl 2-[2-[[2-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetate
CID 126663297
2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane
CID 144515278
(5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid
CID 50907044

Frequently Asked Questions

What is the IUPAC name of octyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate?
The IUPAC name of octyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate (CID 10258950) is octyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate.
What is the SMILES notation for octyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate?
The canonical SMILES for octyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate is CCCCCCCCOC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@@H](CC)NC(=O)c2cccc(c2)CNC1=O.
What is the InChIKey of octyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate?
The InChIKey is GHSVBTPFDXOKEP-ZNZIZOMTSA-N. The full InChI is InChI=1S/C33H52N8O7/c1-4-6-7-8-9-10-17-48-28(43)19-25-30(45)37-20-22-13-11-14-23(18-22)29(44)40-24(5-2)32(47)41(3)26(15-12-16-36-33(34)35)31(46)38-21-27(42)39-25/h11,13-14,18,24-26H,4-10,12,15-17,19-21H2,1-3H3,(H,37,45)(H,38,46)(H,39,42)(H,40,44)(H4,34,35,36)/t24-,25+,26+/m1/s1.
What are the key properties of octyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate?
octyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate has a molecular weight of 672.83 g/mol, XLogP of 0.60, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate is sourced from PubChem (CID 10258950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).