2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C44H76N11O20P — CID 59098745

IUPAC2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILESCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC(=O)NCCOCCOCCC(=O)NCCCCC1NC(=O)[C@@H](CC)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O)OC(=O)CC
InChIInChI=1S/C44H76N11O20P/c1-4-29-41(65)55-31(42(66)54-30(11-9-16-50-44(45)46)40(64)51-25-36(59)52-32(24-37(60)61)43(67)53-29)10-7-8-15-47-35(58)14-19-70-22-23-71-20-17-48-33(56)12-13-34(57)49-18-21-73-76(68,69)74-27-28(75-39(63)6-3)26-72-38(62)5-2/h28-32H,4-27H2,1-3H3,(H,47,58)(H,48,56)(H,49,57)(H,51,64)(H,52,59)(H,53,67)(H,54,66)(H,55,65)(H,60,61)(H,68,69)(H4,45,46,50)/t28-,29-,30+,31?,32+/m1/s1
InChIKeyCGPLLAPENYGRQA-DEZWBWPOSA-N
MW1110.12 g/mol
LogP-3.88
Rot. Bonds36

About 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 59098745) has the molecular formula C44H76N11O20P and a molecular weight of 1110.12 g/mol. Its IUPAC name is 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
PubChem CID59098745
Molecular FormulaC44H76N11O20P
Molecular Weight1110.12 g/mol
Exact Mass1109.50
IUPAC Name2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILESCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC(=O)NCCOCCOCCC(=O)NCCCCC1NC(=O)[C@@H](CC)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O)OC(=O)CC
InChIInChI=1S/C44H76N11O20P/c1-4-29-41(65)55-31(42(66)54-30(11-9-16-50-44(45)46)40(64)51-25-36(59)52-32(24-37(60)61)43(67)53-29)10-7-8-15-47-35(58)14-19-70-22-23-71-20-17-48-33(56)12-13-34(57)49-18-21-73-76(68,69)74-27-28(75-39(63)6-3)26-72-38(62)5-2/h28-32H,4-27H2,1-3H3,(H,47,58)(H,48,56)(H,49,57)(H,51,64)(H,52,59)(H,53,67)(H,54,66)(H,55,65)(H,60,61)(H,68,69)(H4,45,46,50)/t28-,29-,30+,31?,32+/m1/s1
InChIKeyCGPLLAPENYGRQA-DEZWBWPOSA-N
XLogP-3.88
TPSA461.32 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.12
LogP ≤ 5-3.88
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid with MolForge

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Related Compounds

2-[(2S,5R,8S,11S,15R)-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-14-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-[3-(diaminomethylideneamino)propyl]-5-ethyl-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 59098753
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[4-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 59045263
(2E)-2-[(5R,8S,11Z)-5-benzyl-11-[3-(diaminomethylideneamino)propylidene]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-ylidene]acetic acid
CID 58803329
2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane
CID 161408024
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[3-[2-[2-[2-[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 71574453
2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-8-[4-[3-[2-methyl-2-[2-[[4-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]methoxycarbonylamino]ethoxy]propoxy]propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 129274126
2-[3-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-24-[4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid
CID 24812528
2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 59248153
2-[(2S,5S,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(4-hydroxyphenyl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 101163037
tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate
CID 59248182
2-[(1R,4S,12S,15R,18S,24S)-4-(4-aminobutyl)-9-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-12-benzyl-24-[3-(diaminomethylideneamino)propyl]-3,6,11,14,17,20,23,26-octaoxo-8,28,29-trithia-2,5,10,13,16,19,22,25-octazabicyclo[13.11.4]triacontan-18-yl]acetic acid
CID 89140870
2-[(2S,5S)-2-[3-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid
CID 143644799

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 59098745) is 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC(=O)NCCOCCOCCC(=O)NCCCCC1NC(=O)[C@@H](CC)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O)OC(=O)CC.
What is the InChIKey of 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The InChIKey is CGPLLAPENYGRQA-DEZWBWPOSA-N. The full InChI is InChI=1S/C44H76N11O20P/c1-4-29-41(65)55-31(42(66)54-30(11-9-16-50-44(45)46)40(64)51-25-36(59)52-32(24-37(60)61)43(67)53-29)10-7-8-15-47-35(58)14-19-70-22-23-71-20-17-48-33(56)12-13-34(57)49-18-21-73-76(68,69)74-27-28(75-39(63)6-3)26-72-38(62)5-2/h28-32H,4-27H2,1-3H3,(H,47,58)(H,48,56)(H,49,57)(H,51,64)(H,52,59)(H,53,67)(H,54,66)(H,55,65)(H,60,61)(H,68,69)(H4,45,46,50)/t28-,29-,30+,31?,32+/m1/s1.
What are the key properties of 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1110.12 g/mol, XLogP of -3.88, 36 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]butyl]-5-ethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 59098745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).