tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate

C34H45N5O7 — CID 70090197

About tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate

tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate (PubChem CID 70090197) has the molecular formula C34H45N5O7 and a molecular weight of 635.76 g/mol. Its IUPAC name is tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate
• PubChem CID: 70090197
• Molecular Formula: C34H45N5O7
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.33
• IUPAC Name: tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccncc1)C(O)C(O)C(Cc1ccncc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H45N5O7/c1-22(2)28(39-32(43)45-21-25-9-7-6-8-10-25)31(42)37-26(19-23-11-15-35-16-12-23)29(40)30(41)27(20-24-13-17-36-18-14-24)38-33(44)46-34(3,4)5/h6-18,22,26-30,40-41H,19-21H2,1-5H3,(H,37,42)(H,38,44)(H,39,43)/t26?,27?,28-,29?,30?/m0/s1
• InChIKey: UHJIOXTZTBPSPG-SUHSXLBYSA-N
• XLogP: 3.31
• TPSA: 172.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate (CID 70090197) is tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccncc1)C(O)C(O)C(Cc1ccncc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate?

The InChIKey is UHJIOXTZTBPSPG-SUHSXLBYSA-N. The full InChI is InChI=1S/C34H45N5O7/c1-22(2)28(39-32(43)45-21-25-9-7-6-8-10-25)31(42)37-26(19-23-11-15-35-16-12-23)29(40)30(41)27(20-24-13-17-36-18-14-24)38-33(44)46-34(3,4)5/h6-18,22,26-30,40-41H,19-21H2,1-5H3,(H,37,42)(H,38,44)(H,39,43)/t26?,27?,28-,29?,30?/m0/s1.

What are the key properties of tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate?

tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate has a molecular weight of 635.76 g/mol, XLogP of 3.31, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate is sourced from PubChem (CID 70090197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).