2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[2-[[(2S)-3-phenyl-2-[[6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C52H66N14O13S — CID 59098756

About 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[2-[[(2S)-3-phenyl-2-[[6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[2-[[(2S)-3-phenyl-2-[[6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 59098756) has the molecular formula C52H66N14O13S and a molecular weight of 1127.25 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[2-[[(2S)-3-phenyl-2-[[6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[2-[[(2S)-3-phenyl-2-[[6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 59098756
• Molecular Formula: C52H66N14O13S
• Molecular Weight: 1127.25 g/mol
• Exact Mass: 1126.47
• IUPAC Name: 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[2-[[(2S)-3-phenyl-2-[[6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NN=Cc2ccccc2S(O)(O)O)nc1)C(=O)NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C52H66N14O13S/c1-31(60-49(74)38(25-32-13-4-2-5-14-32)64-46(71)35-21-22-42(57-28-35)66-59-29-34-17-8-9-20-41(34)80(77,78)79)45(70)55-23-11-10-18-37-48(73)62-36(19-12-24-56-52(53)54)47(72)58-30-43(67)61-40(27-44(68)69)51(76)65-39(50(75)63-37)26-33-15-6-3-7-16-33/h2-9,13-17,20-22,28-29,31,36-40,77-79H,10-12,18-19,23-27,30H2,1H3,(H,55,70)(H,57,66)(H,58,72)(H,60,74)(H,61,67)(H,62,73)(H,63,75)(H,64,71)(H,65,76)(H,68,69)(H4,53,54,56)/t31?,36-,37-,38-,39+,40-/m0/s1
• InChIKey: ZPRFNNFAPAIHAT-MWFGQKAMSA-N
• XLogP: 0.08
• TPSA: 432.47 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.25
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	15
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[2-[[(2S)-3-phenyl-2-[[6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[2-[[(2S)-3-phenyl-2-[[6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 59098756) is 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[2-[[(2S)-3-phenyl-2-[[6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]propanoylamino]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-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[2-[[(2S)-3-phenyl-2-[[6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[2-[[(2S)-3-phenyl-2-[[6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NN=Cc2ccccc2S(O)(O)O)nc1)C(=O)NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[2-[[(2S)-3-phenyl-2-[[6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is ZPRFNNFAPAIHAT-MWFGQKAMSA-N. The full InChI is InChI=1S/C52H66N14O13S/c1-31(60-49(74)38(25-32-13-4-2-5-14-32)64-46(71)35-21-22-42(57-28-35)66-59-29-34-17-8-9-20-41(34)80(77,78)79)45(70)55-23-11-10-18-37-48(73)62-36(19-12-24-56-52(53)54)47(72)58-30-43(67)61-40(27-44(68)69)51(76)65-39(50(75)63-37)26-33-15-6-3-7-16-33/h2-9,13-17,20-22,28-29,31,36-40,77-79H,10-12,18-19,23-27,30H2,1H3,(H,55,70)(H,57,66)(H,58,72)(H,60,74)(H,61,67)(H,62,73)(H,63,75)(H,64,71)(H,65,76)(H,68,69)(H4,53,54,56)/t31?,36-,37-,38-,39+,40-/m0/s1.

What are the key properties of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[2-[[(2S)-3-phenyl-2-[[6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[2-[[(2S)-3-phenyl-2-[[6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1127.25 g/mol, XLogP of 0.08, 24 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-[4-[2-[[(2S)-3-phenyl-2-[[6-[2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]propanoylamino]butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 59098756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).