tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane

C83H125IN8O16 — CID 160866203

About tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane

tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane (PubChem CID 160866203) has the molecular formula C83H125IN8O16 and a molecular weight of 1617.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane
• PubChem CID: 160866203
• Molecular Formula: C83H125IN8O16
• Molecular Weight: 1617.86 g/mol
• Exact Mass: 1616.83
• IUPAC Name: tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane
• SMILES: CC(C)I.CN(C)C(=O)[C@@H](NC(=O)CCC(=O)C(=O)C(CC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)CC1CC1)c1ccccc1.CN(C)C(=O)[C@@H](NC(=O)CCC(=O)C(O)C(CC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)CC1CC1)c1ccccc1
• InChI: InChI=1S/C40H60N4O8.C40H58N4O8.C3H7I/c2*1-38(2,3)34(42-37(51)52-39(4,5)6)36(50)44-22-26-30(40(26,7)8)32(44)28(46)21-25(20-23-16-17-23)33(48)27(45)18-19-29(47)41-31(35(49)43(9)10)24-14-12-11-13-15-24;1-3(2)4/h11-15,23,25-26,30-34,48H,16-22H2,1-10H3,(H,41,47)(H,42,51);11-15,23,25-26,30-32,34H,16-22H2,1-10H3,(H,41,47)(H,42,51);3H,1-2H3/t25?,26?,30-,31-,32?,33?,34+;25?,26?,30-,31-,32?,34+;/m00./s1
• InChIKey: SLDOKYFMLMTWFW-WPPUVLETSA-N
• XLogP: 10.92
• TPSA: 321.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1617.86
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane?

The IUPAC name of tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane (CID 160866203) is tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane?

The canonical SMILES for tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane is CC(C)I.CN(C)C(=O)[C@@H](NC(=O)CCC(=O)C(=O)C(CC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)CC1CC1)c1ccccc1.CN(C)C(=O)[C@@H](NC(=O)CCC(=O)C(O)C(CC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)CC1CC1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane?

The InChIKey is SLDOKYFMLMTWFW-WPPUVLETSA-N. The full InChI is InChI=1S/C40H60N4O8.C40H58N4O8.C3H7I/c2*1-38(2,3)34(42-37(51)52-39(4,5)6)36(50)44-22-26-30(40(26,7)8)32(44)28(46)21-25(20-23-16-17-23)33(48)27(45)18-19-29(47)41-31(35(49)43(9)10)24-14-12-11-13-15-24;1-3(2)4/h11-15,23,25-26,30-34,48H,16-22H2,1-10H3,(H,41,47)(H,42,51);11-15,23,25-26,30-32,34H,16-22H2,1-10H3,(H,41,47)(H,42,51);3H,1-2H3/t25?,26?,30-,31-,32?,33?,34+;25?,26?,30-,31-,32?,34+;/m00./s1.

What are the key properties of tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane?

tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane has a molecular weight of 1617.86 g/mol, XLogP of 10.92, 30 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane is sourced from PubChem (CID 160866203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).