tert-butyl (2S,6S)-2-[[(2S)-1-amino-3-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-6-methylpiperidine-1-carboxylate

C29H45N5O5 — CID 130280798

About tert-butyl (2S,6S)-2-[[(2S)-1-amino-3-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-6-methylpiperidine-1-carboxylate

tert-butyl (2S,6S)-2-[[(2S)-1-amino-3-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-6-methylpiperidine-1-carboxylate (PubChem CID 130280798) has the molecular formula C29H45N5O5 and a molecular weight of 543.71 g/mol. Its IUPAC name is tert-butyl (2S,6S)-2-[[(2S)-1-amino-3-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-6-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6S)-2-[[(2S)-1-amino-3-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-6-methylpiperidine-1-carboxylate
• PubChem CID: 130280798
• Molecular Formula: C29H45N5O5
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.34
• IUPAC Name: tert-butyl (2S,6S)-2-[[(2S)-1-amino-3-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-6-methylpiperidine-1-carboxylate
• SMILES: CCNC(=O)N1CCC(c2ccc(C[C@H](NC(=O)[C@@H]3CCC[C@H](C)N3C(=O)OC(C)(C)C)C(N)=O)cc2)CC1
• InChI: InChI=1S/C29H45N5O5/c1-6-31-27(37)33-16-14-22(15-17-33)21-12-10-20(11-13-21)18-23(25(30)35)32-26(36)24-9-7-8-19(2)34(24)28(38)39-29(3,4)5/h10-13,19,22-24H,6-9,14-18H2,1-5H3,(H2,30,35)(H,31,37)(H,32,36)/t19-,23-,24-/m0/s1
• InChIKey: ZHGZDAYQQOQPFT-IGKWTDBASA-N
• XLogP: 3.29
• TPSA: 134.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-2-[[(2S)-1-amino-3-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-6-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,6S)-2-[[(2S)-1-amino-3-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-6-methylpiperidine-1-carboxylate (CID 130280798) is tert-butyl (2S,6S)-2-[[(2S)-1-amino-3-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-6-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,6S)-2-[[(2S)-1-amino-3-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-6-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,6S)-2-[[(2S)-1-amino-3-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-6-methylpiperidine-1-carboxylate is CCNC(=O)N1CCC(c2ccc(C[C@H](NC(=O)[C@@H]3CCC[C@H](C)N3C(=O)OC(C)(C)C)C(N)=O)cc2)CC1.

What is the InChIKey of tert-butyl (2S,6S)-2-[[(2S)-1-amino-3-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-6-methylpiperidine-1-carboxylate?

The InChIKey is ZHGZDAYQQOQPFT-IGKWTDBASA-N. The full InChI is InChI=1S/C29H45N5O5/c1-6-31-27(37)33-16-14-22(15-17-33)21-12-10-20(11-13-21)18-23(25(30)35)32-26(36)24-9-7-8-19(2)34(24)28(38)39-29(3,4)5/h10-13,19,22-24H,6-9,14-18H2,1-5H3,(H2,30,35)(H,31,37)(H,32,36)/t19-,23-,24-/m0/s1.

What are the key properties of tert-butyl (2S,6S)-2-[[(2S)-1-amino-3-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-6-methylpiperidine-1-carboxylate?

tert-butyl (2S,6S)-2-[[(2S)-1-amino-3-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-6-methylpiperidine-1-carboxylate has a molecular weight of 543.71 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6S)-2-[[(2S)-1-amino-3-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]-6-methylpiperidine-1-carboxylate is sourced from PubChem (CID 130280798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).