(4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H36N8O5S — CID 155118122

IUPAC(4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\N)N(C)CC(=O)N[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@H](N)C4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C23H36N8O5S/c1-10-17-16(11(2)28-15(32)9-29(3)23(25)26)21(34)31(17)18(22(35)36)19(10)37-13-6-14(27-7-13)20(33)30-5-4-12(24)8-30/h10-14,16-17,27H,4-9,24H2,1-3H3,(H3,25,26)(H,28,32)(H,35,36)/t10-,11-,12+,13+,14+,16-,17-/m1/s1
InChIKeyNGHIUUZMWOCXTP-GPODMPQUSA-N
MW536.66 g/mol
LogP-1.89
Rot. Bonds8

About (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155118122) has the molecular formula C23H36N8O5S and a molecular weight of 536.66 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155118122
Molecular FormulaC23H36N8O5S
Molecular Weight536.66 g/mol
Exact Mass536.25
IUPAC Name(4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\N)N(C)CC(=O)N[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@H](N)C4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C23H36N8O5S/c1-10-17-16(11(2)28-15(32)9-29(3)23(25)26)21(34)31(17)18(22(35)36)19(10)37-13-6-14(27-7-13)20(33)30-5-4-12(24)8-30/h10-14,16-17,27H,4-9,24H2,1-3H3,(H3,25,26)(H,28,32)(H,35,36)/t10-,11-,12+,13+,14+,16-,17-/m1/s1
InChIKeyNGHIUUZMWOCXTP-GPODMPQUSA-N
XLogP-1.89
TPSA198.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 5-1.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155118122) is (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(\N)N(C)CC(=O)N[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@H](N)C4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NGHIUUZMWOCXTP-GPODMPQUSA-N. The full InChI is InChI=1S/C23H36N8O5S/c1-10-17-16(11(2)28-15(32)9-29(3)23(25)26)21(34)31(17)18(22(35)36)19(10)37-13-6-14(27-7-13)20(33)30-5-4-12(24)8-30/h10-14,16-17,27H,4-9,24H2,1-3H3,(H3,25,26)(H,28,32)(H,35,36)/t10-,11-,12+,13+,14+,16-,17-/m1/s1.
What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 536.66 g/mol, XLogP of -1.89, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-3-[(3S,5S)-5-[(3S)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155118122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).