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

C71H122N21O29P — CID 59098753

About 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

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 (PubChem CID 59098753) has the molecular formula C71H122N21O29P and a molecular weight of 1764.85 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59098753
• Molecular Formula: C71H122N21O29P
• Molecular Weight: 1764.85 g/mol
• Exact Mass: 1763.85
• IUPAC Name: 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
• SMILES: CCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC(=O)NCCOCCOCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H]1NC(=O)[C@@H](CC)NC(=O)[C@H](CC(=O)O)N[C@H](O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O)C(=O)NCCCC[C@@H]1NC(=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
• InChI: InChI=1S/C71H122N21O29P/c1-5-42-64(108)91-46(66(110)89-44(17-13-26-80-70(72)73)62(106)82-37-55(97)85-49(35-57(99)100)68(112)87-42)15-9-11-24-76-51(93)20-19-48(84-54(96)23-30-116-33-34-117-31-28-77-52(94)21-22-53(95)78-29-32-119-122(114,115)120-40-41(121-60(104)8-4)39-118-59(103)7-3)61(105)79-25-12-10-16-47-67(111)90-45(18-14-27-81-71(74)75)63(107)83-38-56(98)86-50(36-58(101)102)69(113)88-43(6-2)65(109)92-47/h41-50,55,85,97H,5-40H2,1-4H3,(H,76,93)(H,77,94)(H,78,95)(H,79,105)(H,82,106)(H,83,107)(H,84,96)(H,86,98)(H,87,112)(H,88,113)(H,89,110)(H,90,111)(H,91,108)(H,92,109)(H,99,100)(H,101,102)(H,114,115)(H4,72,73,80)(H4,74,75,81)/t41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,55-/m1/s1
• InChIKey: CQOGWNUPCCVURO-MOIILMDTSA-N
• XLogP: -8.52
• TPSA: 769.88 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 29
• Rotatable Bonds: 53
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1764.85
LogP ≤ 5	-8.52
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	29

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC(=O)NCCOCCOCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H]1NC(=O)[C@@H](CC)NC(=O)[C@H](CC(=O)O)N[C@H](O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O)C(=O)NCCCC[C@@H]1NC(=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,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?

The InChIKey is CQOGWNUPCCVURO-MOIILMDTSA-N. The full InChI is InChI=1S/C71H122N21O29P/c1-5-42-64(108)91-46(66(110)89-44(17-13-26-80-70(72)73)62(106)82-37-55(97)85-49(35-57(99)100)68(112)87-42)15-9-11-24-76-51(93)20-19-48(84-54(96)23-30-116-33-34-117-31-28-77-52(94)21-22-53(95)78-29-32-119-122(114,115)120-40-41(121-60(104)8-4)39-118-59(103)7-3)61(105)79-25-12-10-16-47-67(111)90-45(18-14-27-81-71(74)75)63(107)83-38-56(98)86-50(36-58(101)102)69(113)88-43(6-2)65(109)92-47/h41-50,55,85,97H,5-40H2,1-4H3,(H,76,93)(H,77,94)(H,78,95)(H,79,105)(H,82,106)(H,83,107)(H,84,96)(H,86,98)(H,87,112)(H,88,113)(H,89,110)(H,90,111)(H,91,108)(H,92,109)(H,99,100)(H,101,102)(H,114,115)(H4,72,73,80)(H4,74,75,81)/t41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,55-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 1764.85 g/mol, XLogP of -8.52, 53 rotatable bonds, 23 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59098753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).