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

C47H55N11O12S — CID 10148031

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

2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(benzylcarbamoylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 10148031) has the molecular formula C47H55N11O12S and a molecular weight of 998.09 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(benzylcarbamoylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(benzylcarbamoylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 10148031
• Molecular Formula: C47H55N11O12S
• Molecular Weight: 998.09 g/mol
• Exact Mass: 997.38
• IUPAC Name: 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(benzylcarbamoylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=O)NCc2ccccc2)NC(=O)[C@H](CCCCNC(=O)c2ccc(N/N=C/c3ccccc3S(=O)(=O)O)nc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C47H55N11O12S/c59-40-29-51-43(63)34(18-11-23-49-47(67)52-26-31-14-5-2-6-15-31)55-44(64)35(56-45(65)36(24-30-12-3-1-4-13-30)57-46(66)37(54-40)25-41(60)61)17-9-10-22-48-42(62)33-20-21-39(50-27-33)58-53-28-32-16-7-8-19-38(32)71(68,69)70/h1-8,12-16,19-21,27-28,34-37H,9-11,17-18,22-26,29H2,(H,48,62)(H,50,58)(H,51,63)(H,54,59)(H,55,64)(H,56,65)(H,57,66)(H,60,61)(H2,49,52,67)(H,68,69,70)/b53-28+/t34-,35-,36+,37-/m0/s1
• InChIKey: VHDDTCBVEFGNIT-DFOXWXJGSA-N
• XLogP: 0.74
• TPSA: 344.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.09
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(benzylcarbamoylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 10148031) is 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(benzylcarbamoylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

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

The canonical SMILES for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(benzylcarbamoylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=O)NCc2ccccc2)NC(=O)[C@H](CCCCNC(=O)c2ccc(N/N=C/c3ccccc3S(=O)(=O)O)nc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O.

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

The InChIKey is VHDDTCBVEFGNIT-DFOXWXJGSA-N. The full InChI is InChI=1S/C47H55N11O12S/c59-40-29-51-43(63)34(18-11-23-49-47(67)52-26-31-14-5-2-6-15-31)55-44(64)35(56-45(65)36(24-30-12-3-1-4-13-30)57-46(66)37(54-40)25-41(60)61)17-9-10-22-48-42(62)33-20-21-39(50-27-33)58-53-28-32-16-7-8-19-38(32)71(68,69)70/h1-8,12-16,19-21,27-28,34-37H,9-11,17-18,22-26,29H2,(H,48,62)(H,50,58)(H,51,63)(H,54,59)(H,55,64)(H,56,65)(H,57,66)(H,60,61)(H2,49,52,67)(H,68,69,70)/b53-28+/t34-,35-,36+,37-/m0/s1.

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

2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(benzylcarbamoylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 998.09 g/mol, XLogP of 0.74, 20 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(benzylcarbamoylamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[[6-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 10148031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).