(2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride

C47H53ClN8O10 — CID 162176868

About (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride

(2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride (PubChem CID 162176868) has the molecular formula C47H53ClN8O10 and a molecular weight of 925.44 g/mol. Its IUPAC name is (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride
• PubChem CID: 162176868
• Molecular Formula: C47H53ClN8O10
• Molecular Weight: 925.44 g/mol
• Exact Mass: 924.36
• IUPAC Name: (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride
• SMILES: Cl.[C-]#[N+]c1cc2cc(C(=O)O)c(=O)n3c2c(c1N1CC[C@@H](C2(N)CC2)C1)OC[C@@H]3C.[C-]#[N+]c1cc2cc(C(=O)O)c(=O)n3c2c(c1N1CC[C@@H](C2(NC(=O)OC(C)(C)C)CC2)C1)OC[C@@H]3C
• InChI: InChI=1S/C26H30N4O6.C21H22N4O4.ClH/c1-14-13-35-21-19-15(10-17(23(32)33)22(31)30(14)19)11-18(27-5)20(21)29-9-6-16(12-29)26(7-8-26)28-24(34)36-25(2,3)4;1-11-10-29-18-16-12(7-14(20(27)28)19(26)25(11)16)8-15(23-2)17(18)24-6-3-13(9-24)21(22)4-5-21;/h10-11,14,16H,6-9,12-13H2,1-4H3,(H,28,34)(H,32,33);7-8,11,13H,3-6,9-10,22H2,1H3,(H,27,28);1H/t14-,16+;11-,13+;/m00./s1
• InChIKey: AGQCOQBRENVBHH-UAVGVRSNSA-N
• XLogP: 7.03
• TPSA: 216.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.44
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride?

The IUPAC name of (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride (CID 162176868) is (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride.

What is the SMILES notation for (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride?

The canonical SMILES for (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride is Cl.[C-]#[N+]c1cc2cc(C(=O)O)c(=O)n3c2c(c1N1CC[C@@H](C2(N)CC2)C1)OC[C@@H]3C.[C-]#[N+]c1cc2cc(C(=O)O)c(=O)n3c2c(c1N1CC[C@@H](C2(NC(=O)OC(C)(C)C)CC2)C1)OC[C@@H]3C.

What is the InChIKey of (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride?

The InChIKey is AGQCOQBRENVBHH-UAVGVRSNSA-N. The full InChI is InChI=1S/C26H30N4O6.C21H22N4O4.ClH/c1-14-13-35-21-19-15(10-17(23(32)33)22(31)30(14)19)11-18(27-5)20(21)29-9-6-16(12-29)26(7-8-26)28-24(34)36-25(2,3)4;1-11-10-29-18-16-12(7-14(20(27)28)19(26)25(11)16)8-15(23-2)17(18)24-6-3-13(9-24)21(22)4-5-21;/h10-11,14,16H,6-9,12-13H2,1-4H3,(H,28,34)(H,32,33);7-8,11,13H,3-6,9-10,22H2,1H3,(H,27,28);1H/t14-,16+;11-,13+;/m00./s1.

What are the key properties of (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride?

(2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride has a molecular weight of 925.44 g/mol, XLogP of 7.03, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-7-isocyano-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;(2S)-7-isocyano-2-methyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid;hydrochloride is sourced from PubChem (CID 162176868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).