2-[(2S,8S,11S)-11-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-8-[4-[[(4S)-5-[4-[(5S,11S,14R)-5-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C76H100N22O20S — CID 91080373

About 2-[(2S,8S,11S)-11-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-8-[4-[[(4S)-5-[4-[(5S,11S,14R)-5-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,8S,11S)-11-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-8-[4-[[(4S)-5-[4-[(5S,11S,14R)-5-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 91080373) has the molecular formula C76H100N22O20S and a molecular weight of 1673.84 g/mol. Its IUPAC name is 2-[(2S,8S,11S)-11-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-8-[4-[[(4S)-5-[4-[(5S,11S,14R)-5-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,8S,11S)-11-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-8-[4-[[(4S)-5-[4-[(5S,11S,14R)-5-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 91080373
• Molecular Formula: C76H100N22O20S
• Molecular Weight: 1673.84 g/mol
• Exact Mass: 1672.72
• IUPAC Name: 2-[(2S,8S,11S)-11-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-8-[4-[[(4S)-5-[4-[(5S,11S,14R)-5-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: NC1=NCCC(CC[C@@H]2NC(=O)C(CCCCNC(=O)[C@H](CCC(=O)NCCCC[C@@H]3NC(=O)C(Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC4CCN=C(N)N4)NC3=O)NC(=O)c3ccc(/N=N/Cc4ccccc4S(=O)(=O)O)nc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC2=O)N1
• InChI: InChI=1S/C76H100N22O20S/c77-75-81-33-29-47(87-75)22-24-51-67(108)84-41-61(100)89-56(37-63(102)103)73(114)96-54(35-43-13-3-1-4-14-43)71(112)92-49(69(110)94-51)18-9-11-31-79-60(99)28-26-53(91-65(106)46-21-27-59(83-39-46)98-86-40-45-17-7-8-20-58(45)119(116,117)118)66(107)80-32-12-10-19-50-70(111)95-52(25-23-48-30-34-82-76(78)88-48)68(109)85-42-62(101)90-57(38-64(104)105)74(115)97-55(72(113)93-50)36-44-15-5-2-6-16-44/h1-8,13-17,20-21,27,39,47-57H,9-12,18-19,22-26,28-38,40-42H2,(H,79,99)(H,80,107)(H,84,108)(H,85,109)(H,89,100)(H,90,101)(H,91,106)(H,92,112)(H,93,113)(H,94,110)(H,95,111)(H,96,114)(H,97,115)(H,102,103)(H,104,105)(H3,77,81,87)(H3,78,82,88)(H,116,117,118)/b98-86+/t47?,48?,49-,50?,51-,52-,53-,54?,55+,56-,57-/m0/s1
• InChIKey: ZEOGCRPBBPJGKM-OGDXGNSGSA-N
• XLogP: -3.45
• TPSA: 645.70 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1673.84
LogP ≤ 5	-3.45
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,8S,11S)-11-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-8-[4-[[(4S)-5-[4-[(5S,11S,14R)-5-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,8S,11S)-11-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-8-[4-[[(4S)-5-[4-[(5S,11S,14R)-5-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 91080373) is 2-[(2S,8S,11S)-11-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-8-[4-[[(4S)-5-[4-[(5S,11S,14R)-5-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,8S,11S)-11-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-8-[4-[[(4S)-5-[4-[(5S,11S,14R)-5-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,8S,11S)-11-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-8-[4-[[(4S)-5-[4-[(5S,11S,14R)-5-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is NC1=NCCC(CC[C@@H]2NC(=O)C(CCCCNC(=O)[C@H](CCC(=O)NCCCC[C@@H]3NC(=O)C(Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC4CCN=C(N)N4)NC3=O)NC(=O)c3ccc(/N=N/Cc4ccccc4S(=O)(=O)O)nc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC2=O)N1.

What is the InChIKey of 2-[(2S,8S,11S)-11-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-8-[4-[[(4S)-5-[4-[(5S,11S,14R)-5-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is ZEOGCRPBBPJGKM-OGDXGNSGSA-N. The full InChI is InChI=1S/C76H100N22O20S/c77-75-81-33-29-47(87-75)22-24-51-67(108)84-41-61(100)89-56(37-63(102)103)73(114)96-54(35-43-13-3-1-4-14-43)71(112)92-49(69(110)94-51)18-9-11-31-79-60(99)28-26-53(91-65(106)46-21-27-59(83-39-46)98-86-40-45-17-7-8-20-58(45)119(116,117)118)66(107)80-32-12-10-19-50-70(111)95-52(25-23-48-30-34-82-76(78)88-48)68(109)85-42-62(101)90-57(38-64(104)105)74(115)97-55(72(113)93-50)36-44-15-5-2-6-16-44/h1-8,13-17,20-21,27,39,47-57H,9-12,18-19,22-26,28-38,40-42H2,(H,79,99)(H,80,107)(H,84,108)(H,85,109)(H,89,100)(H,90,101)(H,91,106)(H,92,112)(H,93,113)(H,94,110)(H,95,111)(H,96,114)(H,97,115)(H,102,103)(H,104,105)(H3,77,81,87)(H3,78,82,88)(H,116,117,118)/b98-86+/t47?,48?,49-,50?,51-,52-,53-,54?,55+,56-,57-/m0/s1.

What are the key properties of 2-[(2S,8S,11S)-11-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-8-[4-[[(4S)-5-[4-[(5S,11S,14R)-5-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,8S,11S)-11-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-8-[4-[[(4S)-5-[4-[(5S,11S,14R)-5-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1673.84 g/mol, XLogP of -3.45, 34 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,8S,11S)-11-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-8-[4-[[(4S)-5-[4-[(5S,11S,14R)-5-[2-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)ethyl]-14-benzyl-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2-sulfophenyl)methyldiazenyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 91080373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).