(2S)-14-[[(2S,5R)-5-benzyl-6-[[7-[2-[[4-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-3-sulfophenyl]sulfonylamino]ethyldisulfanyl]-6-carboxy-1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxoheptan-3-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid

C90H112BF2N10O21S4+ — CID 160500522

About (2S)-14-[[(2S,5R)-5-benzyl-6-[[7-[2-[[4-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-3-sulfophenyl]sulfonylamino]ethyldisulfanyl]-6-carboxy-1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxoheptan-3-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid

(2S)-14-[[(2S,5R)-5-benzyl-6-[[7-[2-[[4-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-3-sulfophenyl]sulfonylamino]ethyldisulfanyl]-6-carboxy-1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxoheptan-3-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid (PubChem CID 160500522) has the molecular formula C90H112BF2N10O21S4+ and a molecular weight of 1847.01 g/mol. Its IUPAC name is (2S)-14-[[(2S,5R)-5-benzyl-6-[[7-[2-[[4-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-3-sulfophenyl]sulfonylamino]ethyldisulfanyl]-6-carboxy-1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxoheptan-3-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid.

Molecular Properties

• Compound Name: (2S)-14-[[(2S,5R)-5-benzyl-6-[[7-[2-[[4-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-3-sulfophenyl]sulfonylamino]ethyldisulfanyl]-6-carboxy-1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxoheptan-3-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid
• PubChem CID: 160500522
• Molecular Formula: C90H112BF2N10O21S4+
• Molecular Weight: 1847.01 g/mol
• Exact Mass: 1845.69
• IUPAC Name: (2S)-14-[[(2S,5R)-5-benzyl-6-[[7-[2-[[4-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-3-sulfophenyl]sulfonylamino]ethyldisulfanyl]-6-carboxy-1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxoheptan-3-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid
• SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCSSCC(CC(=O)C(CCNC(=O)CCC4=[N+]5C(=Cc6c(C)cc(C)n6[B-]5(F)F)C=C4)NC(=O)[C@@H](CC(=O)[C@H](Cc4ccccc4)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc4ccccc4)C(=O)O)cc3S(=O)(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1
• InChI: InChI=1S/C90H111BF2N10O21S4/c1-7-100(8-2)65-31-36-70-79(53-65)124-80-54-66(101(9-3)10-4)32-37-71(80)86(70)72-38-35-69(55-81(72)128(120,121)122)127(118,119)95-45-46-125-126-56-63(88(113)114)51-77(106)73(43-44-94-82(108)40-33-64-29-30-67-52-76-58(5)47-59(6)102(76)91(92,93)103(64)67)97-87(112)62(48-60-23-17-15-18-24-60)50-78(107)75(49-61-25-19-16-20-26-61)96-83(109)28-22-14-12-11-13-21-27-68(105)34-39-74(89(115)116)98-90(117)99-84(123-57-104)41-42-85(110)111/h15-20,23-26,29-32,35-38,47,52-55,57,62-63,73-75,84,95H,7-14,21-22,27-28,33-34,39-46,48-51,56H2,1-6H3,(H8-,94,96,97,98,99,108,109,110,111,112,113,114,115,116,117,120,121,122)/p+1/t62-,63?,73?,74+,75+,84-/m1/s1
• InChIKey: NNYYPJBVDZBOJH-WRUCXVIDSA-O
• XLogP: 12.42
• TPSA: 444.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 56
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1847.01
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-14-[[(2S,5R)-5-benzyl-6-[[7-[2-[[4-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-3-sulfophenyl]sulfonylamino]ethyldisulfanyl]-6-carboxy-1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxoheptan-3-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid?

The IUPAC name of (2S)-14-[[(2S,5R)-5-benzyl-6-[[7-[2-[[4-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-3-sulfophenyl]sulfonylamino]ethyldisulfanyl]-6-carboxy-1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxoheptan-3-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid (CID 160500522) is (2S)-14-[[(2S,5R)-5-benzyl-6-[[7-[2-[[4-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-3-sulfophenyl]sulfonylamino]ethyldisulfanyl]-6-carboxy-1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxoheptan-3-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid.

What is the SMILES notation for (2S)-14-[[(2S,5R)-5-benzyl-6-[[7-[2-[[4-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-3-sulfophenyl]sulfonylamino]ethyldisulfanyl]-6-carboxy-1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxoheptan-3-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid?

The canonical SMILES for (2S)-14-[[(2S,5R)-5-benzyl-6-[[7-[2-[[4-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-3-sulfophenyl]sulfonylamino]ethyldisulfanyl]-6-carboxy-1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxoheptan-3-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCSSCC(CC(=O)C(CCNC(=O)CCC4=[N+]5C(=Cc6c(C)cc(C)n6[B-]5(F)F)C=C4)NC(=O)[C@@H](CC(=O)[C@H](Cc4ccccc4)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc4ccccc4)C(=O)O)cc3S(=O)(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1.

What is the InChIKey of (2S)-14-[[(2S,5R)-5-benzyl-6-[[7-[2-[[4-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-3-sulfophenyl]sulfonylamino]ethyldisulfanyl]-6-carboxy-1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxoheptan-3-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid?

The InChIKey is NNYYPJBVDZBOJH-WRUCXVIDSA-O. The full InChI is InChI=1S/C90H111BF2N10O21S4/c1-7-100(8-2)65-31-36-70-79(53-65)124-80-54-66(101(9-3)10-4)32-37-71(80)86(70)72-38-35-69(55-81(72)128(120,121)122)127(118,119)95-45-46-125-126-56-63(88(113)114)51-77(106)73(43-44-94-82(108)40-33-64-29-30-67-52-76-58(5)47-59(6)102(76)91(92,93)103(64)67)97-87(112)62(48-60-23-17-15-18-24-60)50-78(107)75(49-61-25-19-16-20-26-61)96-83(109)28-22-14-12-11-13-21-27-68(105)34-39-74(89(115)116)98-90(117)99-84(123-57-104)41-42-85(110)111/h15-20,23-26,29-32,35-38,47,52-55,57,62-63,73-75,84,95H,7-14,21-22,27-28,33-34,39-46,48-51,56H2,1-6H3,(H8-,94,96,97,98,99,108,109,110,111,112,113,114,115,116,117,120,121,122)/p+1/t62-,63?,73?,74+,75+,84-/m1/s1.

What are the key properties of (2S)-14-[[(2S,5R)-5-benzyl-6-[[7-[2-[[4-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-3-sulfophenyl]sulfonylamino]ethyldisulfanyl]-6-carboxy-1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxoheptan-3-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid?

(2S)-14-[[(2S,5R)-5-benzyl-6-[[7-[2-[[4-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-3-sulfophenyl]sulfonylamino]ethyldisulfanyl]-6-carboxy-1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxoheptan-3-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid has a molecular weight of 1847.01 g/mol, XLogP of 12.42, 56 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-14-[[(2S,5R)-5-benzyl-6-[[7-[2-[[4-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-3-sulfophenyl]sulfonylamino]ethyldisulfanyl]-6-carboxy-1-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxoheptan-3-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid is sourced from PubChem (CID 160500522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).