tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C59H82N8O13 — CID 122636974

About tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 122636974) has the molecular formula C59H82N8O13 and a molecular weight of 1111.35 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 122636974
• Molecular Formula: C59H82N8O13
• Molecular Weight: 1111.35 g/mol
• Exact Mass: 1110.60
• IUPAC Name: tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)OC)N(C)C(=O)[C@@H](NC(=O)C1C2CCC(C2)N1C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C59H82N8O13/c1-12-36(4)50(64(9)56(72)49(35(2)3)63-55(71)51-40-22-25-43(32-40)66(51)58(74)80-59(6,7)8)47(77-10)33-48(68)65-30-16-19-46(65)52(78-11)37(5)53(69)62-45(31-38-17-14-13-15-18-38)54(70)61-41-23-20-39(21-24-41)34-60-57(73)79-44-28-26-42(27-29-44)67(75)76/h13-15,17-18,20-21,23-24,26-29,35-37,40,43,45-47,49-52H,12,16,19,22,25,30-34H2,1-11H3,(H,60,73)(H,61,70)(H,62,69)(H,63,71)/t36-,37+,40?,43?,45-,46-,47+,49-,50-,51?,52+/m0/s1
• InChIKey: GPKUWSIPGIOXEX-RREAZOKCSA-N
• XLogP: 7.40
• TPSA: 257.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.35
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 122636974) is tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)OC)N(C)C(=O)[C@@H](NC(=O)C1C2CCC(C2)N1C(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is GPKUWSIPGIOXEX-RREAZOKCSA-N. The full InChI is InChI=1S/C59H82N8O13/c1-12-36(4)50(64(9)56(72)49(35(2)3)63-55(71)51-40-22-25-43(32-40)66(51)58(74)80-59(6,7)8)47(77-10)33-48(68)65-30-16-19-46(65)52(78-11)37(5)53(69)62-45(31-38-17-14-13-15-18-38)54(70)61-41-23-20-39(21-24-41)34-60-57(73)79-44-28-26-42(27-29-44)67(75)76/h13-15,17-18,20-21,23-24,26-29,35-37,40,43,45-47,49-52H,12,16,19,22,25,30-34H2,1-11H3,(H,60,73)(H,61,70)(H,62,69)(H,63,71)/t36-,37+,40?,43?,45-,46-,47+,49-,50-,51?,52+/m0/s1.

What are the key properties of tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1111.35 g/mol, XLogP of 7.40, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[4-[[(4-nitrophenoxy)carbonylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 122636974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).