2-[(2S,5Z,8S,11S)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]-5-benzylidene-3,6,9,12,15-pentaoxo-8-[4-[[(2S)-2-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C47H56F3N13O13S — CID 89381114

About 2-[(2S,5Z,8S,11S)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]-5-benzylidene-3,6,9,12,15-pentaoxo-8-[4-[[(2S)-2-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5Z,8S,11S)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]-5-benzylidene-3,6,9,12,15-pentaoxo-8-[4-[[(2S)-2-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 89381114) has the molecular formula C47H56F3N13O13S and a molecular weight of 1100.10 g/mol. Its IUPAC name is 2-[(2S,5Z,8S,11S)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]-5-benzylidene-3,6,9,12,15-pentaoxo-8-[4-[[(2S)-2-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5Z,8S,11S)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]-5-benzylidene-3,6,9,12,15-pentaoxo-8-[4-[[(2S)-2-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 89381114
• Molecular Formula: C47H56F3N13O13S
• Molecular Weight: 1100.10 g/mol
• Exact Mass: 1099.38
• IUPAC Name: 2-[(2S,5Z,8S,11S)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]-5-benzylidene-3,6,9,12,15-pentaoxo-8-[4-[[(2S)-2-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CCC[C@H](NC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1)C(=O)NCCCC[C@@H]1NC(=O)/C(=C/c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)NC(=O)C(F)(F)F)NC1=O
• InChI: InChI=1S/C47H56F3N13O13S/c1-2-11-30(58-39(67)29-18-19-36(54-24-29)63-56-25-28-14-6-7-17-35(28)77(74,75)76)40(68)52-20-9-8-15-32-42(70)59-31(16-10-21-53-46(51)62-45(73)47(48,49)50)41(69)55-26-37(64)57-34(23-38(65)66)44(72)61-33(43(71)60-32)22-27-12-4-3-5-13-27/h3-7,12-14,17-19,22,24-25,30-32,34H,2,8-11,15-16,20-21,23,26H2,1H3,(H,52,68)(H,54,63)(H,55,69)(H,57,64)(H,58,67)(H,59,70)(H,60,71)(H,61,72)(H,65,66)(H,74,75,76)(H3,51,53,62,73)/b33-22-,56-25+/t30-,31-,32-,34-/m0/s1
• InChIKey: OSECEYPYYAMNPY-QKJHFKDFSA-N
• XLogP: -0.05
• TPSA: 400.13 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.10
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5Z,8S,11S)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]-5-benzylidene-3,6,9,12,15-pentaoxo-8-[4-[[(2S)-2-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5Z,8S,11S)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]-5-benzylidene-3,6,9,12,15-pentaoxo-8-[4-[[(2S)-2-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 89381114) is 2-[(2S,5Z,8S,11S)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]-5-benzylidene-3,6,9,12,15-pentaoxo-8-[4-[[(2S)-2-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5Z,8S,11S)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]-5-benzylidene-3,6,9,12,15-pentaoxo-8-[4-[[(2S)-2-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5Z,8S,11S)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]-5-benzylidene-3,6,9,12,15-pentaoxo-8-[4-[[(2S)-2-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CCC[C@H](NC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1)C(=O)NCCCC[C@@H]1NC(=O)/C(=C/c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)NC(=O)C(F)(F)F)NC1=O.

What is the InChIKey of 2-[(2S,5Z,8S,11S)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]-5-benzylidene-3,6,9,12,15-pentaoxo-8-[4-[[(2S)-2-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is OSECEYPYYAMNPY-QKJHFKDFSA-N. The full InChI is InChI=1S/C47H56F3N13O13S/c1-2-11-30(58-39(67)29-18-19-36(54-24-29)63-56-25-28-14-6-7-17-35(28)77(74,75)76)40(68)52-20-9-8-15-32-42(70)59-31(16-10-21-53-46(51)62-45(73)47(48,49)50)41(69)55-26-37(64)57-34(23-38(65)66)44(72)61-33(43(71)60-32)22-27-12-4-3-5-13-27/h3-7,12-14,17-19,22,24-25,30-32,34H,2,8-11,15-16,20-21,23,26H2,1H3,(H,52,68)(H,54,63)(H,55,69)(H,57,64)(H,58,67)(H,59,70)(H,60,71)(H,61,72)(H,65,66)(H,74,75,76)(H3,51,53,62,73)/b33-22-,56-25+/t30-,31-,32-,34-/m0/s1.

What are the key properties of 2-[(2S,5Z,8S,11S)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]-5-benzylidene-3,6,9,12,15-pentaoxo-8-[4-[[(2S)-2-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5Z,8S,11S)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]-5-benzylidene-3,6,9,12,15-pentaoxo-8-[4-[[(2S)-2-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1100.10 g/mol, XLogP of -0.05, 21 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5Z,8S,11S)-11-[3-[[amino-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]-5-benzylidene-3,6,9,12,15-pentaoxo-8-[4-[[(2S)-2-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentanoyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 89381114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).