2-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C44H56N12O12S — CID 58635064

About 2-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 58635064) has the molecular formula C44H56N12O12S and a molecular weight of 977.07 g/mol. Its IUPAC name is 2-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 58635064
• Molecular Formula: C44H56N12O12S
• Molecular Weight: 977.07 g/mol
• Exact Mass: 976.39
• IUPAC Name: 2-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC(C)[C@H]1NC(=O)C(CCCNC2=NCCN2)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(Cc2ccc(OCCCNC(=O)c3ccc(NN=Cc4ccccc4S(=O)(=O)O)nc3)cc2)NC1=O
• InChI: InChI=1S/C44H56N12O12S/c1-26(2)38-43(64)54-32(42(63)53-33(22-37(58)59)40(61)50-25-36(57)52-31(41(62)55-38)8-5-16-46-44-47-18-19-48-44)21-27-10-13-30(14-11-27)68-20-6-17-45-39(60)29-12-15-35(49-23-29)56-51-24-28-7-3-4-9-34(28)69(65,66)67/h3-4,7,9-15,23-24,26,31-33,38H,5-6,8,16-22,25H2,1-2H3,(H,45,60)(H,49,56)(H,50,61)(H,52,57)(H,53,63)(H,54,64)(H,55,62)(H,58,59)(H2,46,47,48)(H,65,66,67)/t31?,32?,33?,38-/m1/s1
• InChIKey: UQGHRBPUYPCKDD-WIXSAIQQSA-N
• XLogP: -0.96
• TPSA: 349.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.07
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 58635064) is 2-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC(C)[C@H]1NC(=O)C(CCCNC2=NCCN2)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(Cc2ccc(OCCCNC(=O)c3ccc(NN=Cc4ccccc4S(=O)(=O)O)nc3)cc2)NC1=O.

What is the InChIKey of 2-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is UQGHRBPUYPCKDD-WIXSAIQQSA-N. The full InChI is InChI=1S/C44H56N12O12S/c1-26(2)38-43(64)54-32(42(63)53-33(22-37(58)59)40(61)50-25-36(57)52-31(41(62)55-38)8-5-16-46-44-47-18-19-48-44)21-27-10-13-30(14-11-27)68-20-6-17-45-39(60)29-12-15-35(49-23-29)56-51-24-28-7-3-4-9-34(28)69(65,66)67/h3-4,7,9-15,23-24,26,31-33,38H,5-6,8,16-22,25H2,1-2H3,(H,45,60)(H,49,56)(H,50,61)(H,52,57)(H,53,63)(H,54,64)(H,55,62)(H,58,59)(H2,46,47,48)(H,65,66,67)/t31?,32?,33?,38-/m1/s1.

What are the key properties of 2-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 977.07 g/mol, XLogP of -0.96, 19 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11R)-8-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-3,6,9,12,15-pentaoxo-11-propan-2-yl-14-[[4-[3-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propoxy]phenyl]methyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 58635064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).