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

C72H96N22O20S — CID 172964247

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

2-[(8S,11R,14R)-14-benzyl-11-[4-[[5-[4-[(5R,8R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 172964247) has the molecular formula C72H96N22O20S and a molecular weight of 1621.76 g/mol. Its IUPAC name is 2-[(8S,11R,14R)-14-benzyl-11-[4-[[5-[4-[(5R,8R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8S,11R,14R)-14-benzyl-11-[4-[[5-[4-[(5R,8R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 172964247
• Molecular Formula: C72H96N22O20S
• Molecular Weight: 1621.76 g/mol
• Exact Mass: 1620.69
• IUPAC Name: 2-[(8S,11R,14R)-14-benzyl-11-[4-[[5-[4-[(5R,8R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCCC1NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCNC(=O)C(CCC(=O)NCCCC[C@H]2NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)C(CC(=O)O)NC(=O)[C@@H](Cc3ccccc3)NC2=O)NC(=O)c2ccc(N/N=C/c3ccccc3S(=O)(=O)O)nc2)NC1=O
• InChI: InChI=1S/C72H96N22O20S/c73-71(74)79-31-13-22-45-65(106)88-47(67(108)90-50(33-41-15-3-1-4-16-41)69(110)92-52(35-59(98)99)63(104)82-39-57(96)85-45)20-9-11-29-77-56(95)28-26-49(87-61(102)44-25-27-55(81-37-44)94-84-38-43-19-7-8-24-54(43)115(112,113)114)62(103)78-30-12-10-21-48-68(109)91-51(34-42-17-5-2-6-18-42)70(111)93-53(36-60(100)101)64(105)83-40-58(97)86-46(66(107)89-48)23-14-32-80-72(75)76/h1-8,15-19,24-25,27,37-38,45-53H,9-14,20-23,26,28-36,39-40H2,(H,77,95)(H,78,103)(H,81,94)(H,82,104)(H,83,105)(H,85,96)(H,86,97)(H,87,102)(H,88,106)(H,89,107)(H,90,108)(H,91,109)(H,92,110)(H,93,111)(H,98,99)(H,100,101)(H4,73,74,79)(H4,75,76,80)(H,112,113,114)/b84-38+/t45-,46?,47+,48?,49?,50+,51+,52?,53+/m0/s1
• InChIKey: QJAXMHHTOTYJHB-BCPUGKSZSA-N
• XLogP: -4.67
• TPSA: 668.35 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.76
LogP ≤ 5	-4.67
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	22

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(8S,11R,14R)-14-benzyl-11-[4-[[5-[4-[(5R,8R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 172964247) is 2-[(8S,11R,14R)-14-benzyl-11-[4-[[5-[4-[(5R,8R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

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

The canonical SMILES for 2-[(8S,11R,14R)-14-benzyl-11-[4-[[5-[4-[(5R,8R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is [H]/N=C(\N)NCCCC1NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCNC(=O)C(CCC(=O)NCCCC[C@H]2NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)C(CC(=O)O)NC(=O)[C@@H](Cc3ccccc3)NC2=O)NC(=O)c2ccc(N/N=C/c3ccccc3S(=O)(=O)O)nc2)NC1=O.

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

The InChIKey is QJAXMHHTOTYJHB-BCPUGKSZSA-N. The full InChI is InChI=1S/C72H96N22O20S/c73-71(74)79-31-13-22-45-65(106)88-47(67(108)90-50(33-41-15-3-1-4-16-41)69(110)92-52(35-59(98)99)63(104)82-39-57(96)85-45)20-9-11-29-77-56(95)28-26-49(87-61(102)44-25-27-55(81-37-44)94-84-38-43-19-7-8-24-54(43)115(112,113)114)62(103)78-30-12-10-21-48-68(109)91-51(34-42-17-5-2-6-18-42)70(111)93-53(36-60(100)101)64(105)83-40-58(97)86-46(66(107)89-48)23-14-32-80-72(75)76/h1-8,15-19,24-25,27,37-38,45-53H,9-14,20-23,26,28-36,39-40H2,(H,77,95)(H,78,103)(H,81,94)(H,82,104)(H,83,105)(H,85,96)(H,86,97)(H,87,102)(H,88,106)(H,89,107)(H,90,108)(H,91,109)(H,92,110)(H,93,111)(H,98,99)(H,100,101)(H4,73,74,79)(H4,75,76,80)(H,112,113,114)/b84-38+/t45-,46?,47+,48?,49?,50+,51+,52?,53+/m0/s1.

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

2-[(8S,11R,14R)-14-benzyl-11-[4-[[5-[4-[(5R,8R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1621.76 g/mol, XLogP of -4.67, 36 rotatable bonds, 23 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,11R,14R)-14-benzyl-11-[4-[[5-[4-[(5R,8R)-5-benzyl-14-(3-carbamimidamidopropyl)-8-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxo-4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-8-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 172964247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).