5-[4-[(2S,5R,8S,14S)-8-(carboxymethyl)-14-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoic acid

C46H73N13O13 — CID 102295371

About 5-[4-[(2S,5R,8S,14S)-8-(carboxymethyl)-14-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoic acid

5-[4-[(2S,5R,8S,14S)-8-(carboxymethyl)-14-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoic acid (PubChem CID 102295371) has the molecular formula C46H73N13O13 and a molecular weight of 1016.17 g/mol. Its IUPAC name is 5-[4-[(2S,5R,8S,14S)-8-(carboxymethyl)-14-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2S,5R,8S,14S)-8-(carboxymethyl)-14-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoic acid
• PubChem CID: 102295371
• Molecular Formula: C46H73N13O13
• Molecular Weight: 1016.17 g/mol
• Exact Mass: 1015.55
• IUPAC Name: 5-[4-[(2S,5R,8S,14S)-8-(carboxymethyl)-14-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCNC(=O)CCC(C(=O)O)N2CCCN3CCN(CCCN(CC(=O)O)CC3)CC2)NC1=O
• InChI: InChI=1S/C46H73N13O13/c47-46(48)50-15-3-7-32-42(68)53-33(43(69)54-34(26-30-8-10-31(60)11-9-30)44(70)55-35(27-39(63)64)41(67)51-28-38(62)52-32)6-1-2-14-49-37(61)13-12-36(45(71)72)59-19-5-17-56-20-21-57(24-25-59)16-4-18-58(23-22-56)29-40(65)66/h8-11,32-36,60H,1-7,12-29H2,(H,49,61)(H,51,67)(H,52,62)(H,53,68)(H,54,69)(H,55,70)(H,63,64)(H,65,66)(H,71,72)(H4,47,48,50)/t32-,33-,34+,35-,36?/m0/s1
• InChIKey: GVISQZHIFWQPAP-CQYLDSTOSA-N
• XLogP: -3.85
• TPSA: 384.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.17
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S,5R,8S,14S)-8-(carboxymethyl)-14-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[(2S,5R,8S,14S)-8-(carboxymethyl)-14-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoic acid (CID 102295371) is 5-[4-[(2S,5R,8S,14S)-8-(carboxymethyl)-14-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[(2S,5R,8S,14S)-8-(carboxymethyl)-14-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[(2S,5R,8S,14S)-8-(carboxymethyl)-14-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoic acid is NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCNC(=O)CCC(C(=O)O)N2CCCN3CCN(CCCN(CC(=O)O)CC3)CC2)NC1=O.

What is the InChIKey of 5-[4-[(2S,5R,8S,14S)-8-(carboxymethyl)-14-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoic acid?

The InChIKey is GVISQZHIFWQPAP-CQYLDSTOSA-N. The full InChI is InChI=1S/C46H73N13O13/c47-46(48)50-15-3-7-32-42(68)53-33(43(69)54-34(26-30-8-10-31(60)11-9-30)44(70)55-35(27-39(63)64)41(67)51-28-38(62)52-32)6-1-2-14-49-37(61)13-12-36(45(71)72)59-19-5-17-56-20-21-57(24-25-59)16-4-18-58(23-22-56)29-40(65)66/h8-11,32-36,60H,1-7,12-29H2,(H,49,61)(H,51,67)(H,52,62)(H,53,68)(H,54,69)(H,55,70)(H,63,64)(H,65,66)(H,71,72)(H4,47,48,50)/t32-,33-,34+,35-,36?/m0/s1.

What are the key properties of 5-[4-[(2S,5R,8S,14S)-8-(carboxymethyl)-14-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoic acid?

5-[4-[(2S,5R,8S,14S)-8-(carboxymethyl)-14-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoic acid has a molecular weight of 1016.17 g/mol, XLogP of -3.85, 20 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2S,5R,8S,14S)-8-(carboxymethyl)-14-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoic acid is sourced from PubChem (CID 102295371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).