2-[(11R,14R)-8-[3-(diaminomethylideneamino)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

C42H54N12O12S — CID 59098754

About 2-[(11R,14R)-8-[3-(diaminomethylideneamino)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,14R)-8-[3-(diaminomethylideneamino)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 59098754) has the molecular formula C42H54N12O12S and a molecular weight of 951.03 g/mol. Its IUPAC name is 2-[(11R,14R)-8-[3-(diaminomethylideneamino)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,14R)-8-[3-(diaminomethylideneamino)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: 59098754
• Molecular Formula: C42H54N12O12S
• Molecular Weight: 951.03 g/mol
• Exact Mass: 950.37
• IUPAC Name: 2-[(11R,14R)-8-[3-(diaminomethylideneamino)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(CCCN=C(N)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)[C@@H](Cc2ccc(OCCCNC(=O)c3ccc(NN=Cc4ccccc4S(=O)(=O)O)nc3)cc2)NC1=O
• InChI: InChI=1S/C42H54N12O12S/c1-24(2)36-41(62)52-30(40(61)51-31(20-35(56)57)38(59)48-23-34(55)50-29(39(60)53-36)8-5-16-46-42(43)44)19-25-10-13-28(14-11-25)66-18-6-17-45-37(58)27-12-15-33(47-21-27)54-49-22-26-7-3-4-9-32(26)67(63,64)65/h3-4,7,9-15,21-22,24,29-31,36H,5-6,8,16-20,23H2,1-2H3,(H,45,58)(H,47,54)(H,48,59)(H,50,55)(H,51,61)(H,52,62)(H,53,60)(H,56,57)(H4,43,44,46)(H,63,64,65)/t29?,30-,31?,36-/m1/s1
• InChIKey: CIMDZERXCJEMHH-QBSBMPCGSA-N
• XLogP: -1.23
• TPSA: 377.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.03
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

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-[(11R,14R)-8-[3-(diaminomethylideneamino)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,14R)-8-[3-(diaminomethylideneamino)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 59098754) is 2-[(11R,14R)-8-[3-(diaminomethylideneamino)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,14R)-8-[3-(diaminomethylideneamino)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,14R)-8-[3-(diaminomethylideneamino)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(CCCN=C(N)N)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)[C@@H](Cc2ccc(OCCCNC(=O)c3ccc(NN=Cc4ccccc4S(=O)(=O)O)nc3)cc2)NC1=O.

What is the InChIKey of 2-[(11R,14R)-8-[3-(diaminomethylideneamino)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 CIMDZERXCJEMHH-QBSBMPCGSA-N. The full InChI is InChI=1S/C42H54N12O12S/c1-24(2)36-41(62)52-30(40(61)51-31(20-35(56)57)38(59)48-23-34(55)50-29(39(60)53-36)8-5-16-46-42(43)44)19-25-10-13-28(14-11-25)66-18-6-17-45-37(58)27-12-15-33(47-21-27)54-49-22-26-7-3-4-9-32(26)67(63,64)65/h3-4,7,9-15,21-22,24,29-31,36H,5-6,8,16-20,23H2,1-2H3,(H,45,58)(H,47,54)(H,48,59)(H,50,55)(H,51,61)(H,52,62)(H,53,60)(H,56,57)(H4,43,44,46)(H,63,64,65)/t29?,30-,31?,36-/m1/s1.

What are the key properties of 2-[(11R,14R)-8-[3-(diaminomethylideneamino)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,14R)-8-[3-(diaminomethylideneamino)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 951.03 g/mol, XLogP of -1.23, 19 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11R,14R)-8-[3-(diaminomethylideneamino)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 59098754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).