[(3S)-3-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-carboxypropyl]-[2-[2-[2-[2-[2-[(5R)-5-carboxy-3-oxo-6-sulfanylhexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-oxoazanium;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate

C113H149N22O29S+ — CID 163694909

About [(3S)-3-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-carboxypropyl]-[2-[2-[2-[2-[2-[(5R)-5-carboxy-3-oxo-6-sulfanylhexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-oxoazanium;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate

[(3S)-3-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-carboxypropyl]-[2-[2-[2-[2-[2-[(5R)-5-carboxy-3-oxo-6-sulfanylhexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-oxoazanium;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate (PubChem CID 163694909) has the molecular formula C113H149N22O29S+ and a molecular weight of 2311.63 g/mol. Its IUPAC name is [(3S)-3-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-carboxypropyl]-[2-[2-[2-[2-[2-[(5R)-5-carboxy-3-oxo-6-sulfanylhexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-oxoazanium;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [(3S)-3-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-carboxypropyl]-[2-[2-[2-[2-[2-[(5R)-5-carboxy-3-oxo-6-sulfanylhexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-oxoazanium;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 163694909
• Molecular Formula: C113H149N22O29S+
• Molecular Weight: 2311.63 g/mol
• Exact Mass: 2310.06
• IUPAC Name: [(3S)-3-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-carboxypropyl]-[2-[2-[2-[2-[2-[(5R)-5-carboxy-3-oxo-6-sulfanylhexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-oxoazanium;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Cc3ccc(C(=O)CC4CCN(CCOCCN(CC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)CC4)cc3OC)nc2N1C1CCCC1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CC[N+](=O)CCOCCOCCOCCOCCOCCC(=O)C[C@@H](CS)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C78H100N14O16.C35H48N8O13S/c1-6-59-76(103)87(4)61-44-81-65(84-72(61)92(59)55-15-9-10-16-55)43-52-23-22-51(42-64(52)106-5)62(93)40-49-30-34-88(35-31-49)36-38-107-39-37-89(46-68(97)83-58-18-12-17-56-57(58)45-91(75(56)102)60-26-27-67(96)86-74(60)101)78(105)108-47-50-20-24-54(25-21-50)82-73(100)53(14-13-32-80-77(79)104)41-63(94)71(48(2)3)85-66(95)19-8-7-11-33-90-69(98)28-29-70(90)99;36-35-41-30-29(32(46)42-35)39-26(21-38-30)20-37-25-3-1-23(2-4-25)31(45)40-28(34(49)50)5-7-43(51)8-10-53-12-14-55-16-18-56-17-15-54-13-11-52-9-6-27(44)19-24(22-57)33(47)48/h12,17-18,20-25,28-29,42,44,48-49,53,55,59-60,71H,6-11,13-16,19,26-27,30-41,43,45-47H2,1-5H3,(H,82,100)(H,83,97)(H,85,95)(H3,79,80,104)(H,86,96,101);1-4,21,24,28,37H,5-20,22H2,(H6-,36,38,40,41,42,45,46,47,48,49,50,57)/p+1/t53-,59-,60?,71+;24-,28-/m10/s1
• InChIKey: DGODPHJPLZSXAI-RUNPJFINSA-O
• XLogP: 6.83
• TPSA: 677.57 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 37
• Rotatable Bonds: 68
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2311.63
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-carboxypropyl]-[2-[2-[2-[2-[2-[(5R)-5-carboxy-3-oxo-6-sulfanylhexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-oxoazanium;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of [(3S)-3-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-carboxypropyl]-[2-[2-[2-[2-[2-[(5R)-5-carboxy-3-oxo-6-sulfanylhexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-oxoazanium;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate (CID 163694909) is [(3S)-3-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-carboxypropyl]-[2-[2-[2-[2-[2-[(5R)-5-carboxy-3-oxo-6-sulfanylhexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-oxoazanium;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for [(3S)-3-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-carboxypropyl]-[2-[2-[2-[2-[2-[(5R)-5-carboxy-3-oxo-6-sulfanylhexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-oxoazanium;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for [(3S)-3-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-carboxypropyl]-[2-[2-[2-[2-[2-[(5R)-5-carboxy-3-oxo-6-sulfanylhexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-oxoazanium;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate is CC[C@@H]1C(=O)N(C)c2cnc(Cc3ccc(C(=O)CC4CCN(CCOCCN(CC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)CC4)cc3OC)nc2N1C1CCCC1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CC[N+](=O)CCOCCOCCOCCOCCOCCC(=O)C[C@@H](CS)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of [(3S)-3-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-carboxypropyl]-[2-[2-[2-[2-[2-[(5R)-5-carboxy-3-oxo-6-sulfanylhexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-oxoazanium;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is DGODPHJPLZSXAI-RUNPJFINSA-O. The full InChI is InChI=1S/C78H100N14O16.C35H48N8O13S/c1-6-59-76(103)87(4)61-44-81-65(84-72(61)92(59)55-15-9-10-16-55)43-52-23-22-51(42-64(52)106-5)62(93)40-49-30-34-88(35-31-49)36-38-107-39-37-89(46-68(97)83-58-18-12-17-56-57(58)45-91(75(56)102)60-26-27-67(96)86-74(60)101)78(105)108-47-50-20-24-54(25-21-50)82-73(100)53(14-13-32-80-77(79)104)41-63(94)71(48(2)3)85-66(95)19-8-7-11-33-90-69(98)28-29-70(90)99;36-35-41-30-29(32(46)42-35)39-26(21-38-30)20-37-25-3-1-23(2-4-25)31(45)40-28(34(49)50)5-7-43(51)8-10-53-12-14-55-16-18-56-17-15-54-13-11-52-9-6-27(44)19-24(22-57)33(47)48/h12,17-18,20-25,28-29,42,44,48-49,53,55,59-60,71H,6-11,13-16,19,26-27,30-41,43,45-47H2,1-5H3,(H,82,100)(H,83,97)(H,85,95)(H3,79,80,104)(H,86,96,101);1-4,21,24,28,37H,5-20,22H2,(H6-,36,38,40,41,42,45,46,47,48,49,50,57)/p+1/t53-,59-,60?,71+;24-,28-/m10/s1.

What are the key properties of [(3S)-3-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-carboxypropyl]-[2-[2-[2-[2-[2-[(5R)-5-carboxy-3-oxo-6-sulfanylhexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-oxoazanium;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate?

[(3S)-3-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-carboxypropyl]-[2-[2-[2-[2-[2-[(5R)-5-carboxy-3-oxo-6-sulfanylhexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-oxoazanium;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 2311.63 g/mol, XLogP of 6.83, 68 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-carboxypropyl]-[2-[2-[2-[2-[2-[(5R)-5-carboxy-3-oxo-6-sulfanylhexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-oxoazanium;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 163694909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).