(2S,3R,4R)-4-amino-2-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate

C42H69N7O17 — CID 161325871

About (2S,3R,4R)-4-amino-2-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate

(2S,3R,4R)-4-amino-2-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate (PubChem CID 161325871) has the molecular formula C42H69N7O17 and a molecular weight of 944.05 g/mol. Its IUPAC name is (2S,3R,4R)-4-amino-2-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate.

Molecular Properties

• Compound Name: (2S,3R,4R)-4-amino-2-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate
• PubChem CID: 161325871
• Molecular Formula: C42H69N7O17
• Molecular Weight: 944.05 g/mol
• Exact Mass: 943.47
• IUPAC Name: (2S,3R,4R)-4-amino-2-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate
• SMILES: C=C(NC(=O)OC(C)(C)C)n1cccn1.CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]1C)[C@H](O)CO.C[C@H]1[C@H](C[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N
• InChI: InChI=1S/C22H37N3O10.C10H15N3O2.C10H17NO5/c1-11-12(9-14(17(28)29)33-15(11)16(32-8)13(27)10-26)23-18(24-19(30)34-21(2,3)4)25-20(31)35-22(5,6)7;1-8(13-7-5-6-11-13)12-9(14)15-10(2,3)4;1-5-7(11)3-9(10(14)15)16-8(5)2-6(13)4-12/h9,11-13,15-16,26-27H,10H2,1-8H3,(H,28,29)(H2,23,24,25,30,31);5-7H,1H2,2-4H3,(H,12,14);3,5-8,12-13H,2,4,11H2,1H3,(H,14,15)/t11-,12+,13-,15-,16-;;5-,6+,7+,8+/m1.1/s1
• InChIKey: VKTKBPIDJAUOOH-KDBFGJOISA-N
• XLogP: 2.03
• TPSA: 354.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.05
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-amino-2-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate?

The IUPAC name of (2S,3R,4R)-4-amino-2-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate (CID 161325871) is (2S,3R,4R)-4-amino-2-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate.

What is the SMILES notation for (2S,3R,4R)-4-amino-2-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate?

The canonical SMILES for (2S,3R,4R)-4-amino-2-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate is C=C(NC(=O)OC(C)(C)C)n1cccn1.CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]1C)[C@H](O)CO.C[C@H]1[C@H](C[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N.

What is the InChIKey of (2S,3R,4R)-4-amino-2-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate?

The InChIKey is VKTKBPIDJAUOOH-KDBFGJOISA-N. The full InChI is InChI=1S/C22H37N3O10.C10H15N3O2.C10H17NO5/c1-11-12(9-14(17(28)29)33-15(11)16(32-8)13(27)10-26)23-18(24-19(30)34-21(2,3)4)25-20(31)35-22(5,6)7;1-8(13-7-5-6-11-13)12-9(14)15-10(2,3)4;1-5-7(11)3-9(10(14)15)16-8(5)2-6(13)4-12/h9,11-13,15-16,26-27H,10H2,1-8H3,(H,28,29)(H2,23,24,25,30,31);5-7H,1H2,2-4H3,(H,12,14);3,5-8,12-13H,2,4,11H2,1H3,(H,14,15)/t11-,12+,13-,15-,16-;;5-,6+,7+,8+/m1.1/s1.

What are the key properties of (2S,3R,4R)-4-amino-2-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate?

(2S,3R,4R)-4-amino-2-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate has a molecular weight of 944.05 g/mol, XLogP of 2.03, 12 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-4-amino-2-[(2S)-2,3-dihydroxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;tert-butyl N-(1-pyrazol-1-ylethenyl)carbamate is sourced from PubChem (CID 161325871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).