acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid

C39H51N13O13S2 — CID 158784845

About acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid

acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid (PubChem CID 158784845) has the molecular formula C39H51N13O13S2 and a molecular weight of 974.05 g/mol. Its IUPAC name is acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid.

Molecular Properties

• Compound Name: acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid
• PubChem CID: 158784845
• Molecular Formula: C39H51N13O13S2
• Molecular Weight: 974.05 g/mol
• Exact Mass: 973.32
• IUPAC Name: acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid
• SMILES: CC(=O)O.CN1C(=O)[C@@H](CCCCNC(=O)c2ccc(NN=Cc3ccccc3S(=O)(=O)O)nc2)NC(=O)Cc2csc(n2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N
• InChI: InChI=1S/C37H47N13O11S2.C2H4O2/c1-50-26(9-6-14-41-36(38)39)34(57)43-19-30(52)47-25(16-31(53)54)33(56)48-37-45-23(20-62-37)15-29(51)46-24(35(50)58)8-4-5-13-40-32(55)22-11-12-28(42-17-22)49-44-18-21-7-2-3-10-27(21)63(59,60)61;1-2(3)4/h2-3,7,10-12,17-18,20,24-26H,4-6,8-9,13-16,19H2,1H3,(H,40,55)(H,42,49)(H,43,57)(H,46,51)(H,47,52)(H,53,54)(H4,38,39,41)(H,45,48,56)(H,59,60,61);1H3,(H,3,4)/t24-,25+,26+;/m1./s1
• InChIKey: RIMPLNQMUSEWAK-XYSGMXMOSA-N
• XLogP: -1.14
• TPSA: 409.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.05
LogP ≤ 5	-1.14
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': '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 acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid?

The IUPAC name of acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid (CID 158784845) is acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid.

What is the SMILES notation for acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid?

The canonical SMILES for acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid is CC(=O)O.CN1C(=O)[C@@H](CCCCNC(=O)c2ccc(NN=Cc3ccccc3S(=O)(=O)O)nc2)NC(=O)Cc2csc(n2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N.

What is the InChIKey of acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid?

The InChIKey is RIMPLNQMUSEWAK-XYSGMXMOSA-N. The full InChI is InChI=1S/C37H47N13O11S2.C2H4O2/c1-50-26(9-6-14-41-36(38)39)34(57)43-19-30(52)47-25(16-31(53)54)33(56)48-37-45-23(20-62-37)15-29(51)46-24(35(50)58)8-4-5-13-40-32(55)22-11-12-28(42-17-22)49-44-18-21-7-2-3-10-27(21)63(59,60)61;1-2(3)4/h2-3,7,10-12,17-18,20,24-26H,4-6,8-9,13-16,19H2,1H3,(H,40,55)(H,42,49)(H,43,57)(H,46,51)(H,47,52)(H,53,54)(H4,38,39,41)(H,45,48,56)(H,59,60,61);1H3,(H,3,4)/t24-,25+,26+;/m1./s1.

What are the key properties of acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid?

acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid has a molecular weight of 974.05 g/mol, XLogP of -1.14, 16 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[(4S,10S,13R)-10-[3-(diaminomethylideneamino)propyl]-11-methyl-3,6,9,12,15-pentaoxo-13-[4-[[6-[2-[(2-sulfophenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]butyl]-19-thia-2,5,8,11,14,20-hexazabicyclo[15.2.1]icosa-1(20),17-dien-4-yl]acetic acid is sourced from PubChem (CID 158784845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).