[2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate

C32H39N3O8 — CID 162758846

About [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate

[2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate (PubChem CID 162758846) has the molecular formula C32H39N3O8 and a molecular weight of 593.68 g/mol. Its IUPAC name is [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
• PubChem CID: 162758846
• Molecular Formula: C32H39N3O8
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.27
• IUPAC Name: [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
• SMILES: CCOC(=O)Oc1c(OC)ccnc1C(=O)N[C@H](C(=O)N[C@@H](C)C(c1ccc(OC)cc1)c1ccc(OC)cc1)C(C)C
• InChI: InChI=1S/C32H39N3O8/c1-8-42-32(38)43-29-25(41-7)17-18-33-28(29)31(37)35-27(19(2)3)30(36)34-20(4)26(21-9-13-23(39-5)14-10-21)22-11-15-24(40-6)16-12-22/h9-20,26-27H,8H2,1-7H3,(H,34,36)(H,35,37)/t20-,27-/m0/s1
• InChIKey: NFFKXESHQGDMFA-DCFHFQCYSA-N
• XLogP: 4.73
• TPSA: 134.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate?

The IUPAC name of [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate (CID 162758846) is [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate.

What is the SMILES notation for [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate?

The canonical SMILES for [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate is CCOC(=O)Oc1c(OC)ccnc1C(=O)N[C@H](C(=O)N[C@@H](C)C(c1ccc(OC)cc1)c1ccc(OC)cc1)C(C)C.

What is the InChIKey of [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate?

The InChIKey is NFFKXESHQGDMFA-DCFHFQCYSA-N. The full InChI is InChI=1S/C32H39N3O8/c1-8-42-32(38)43-29-25(41-7)17-18-33-28(29)31(37)35-27(19(2)3)30(36)34-20(4)26(21-9-13-23(39-5)14-10-21)22-11-15-24(40-6)16-12-22/h9-20,26-27H,8H2,1-7H3,(H,34,36)(H,35,37)/t20-,27-/m0/s1.

What are the key properties of [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate?

[2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate has a molecular weight of 593.68 g/mol, XLogP of 4.73, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[[(2S)-1,1-bis(4-methoxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate is sourced from PubChem (CID 162758846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).