tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R,10S,11S)-11-amino-5,6-dihydroxy-2,9,10-trimethyl-8,12-dioxo-7-propan-2-yl-12-(pyridin-2-ylmethylamino)dodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C44H66N8O8 — CID 70065336

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R,10S,11S)-11-amino-5,6-dihydroxy-2,9,10-trimethyl-8,12-dioxo-7-propan-2-yl-12-(pyridin-2-ylmethylamino)dodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R,10S,11S)-11-amino-5,6-dihydroxy-2,9,10-trimethyl-8,12-dioxo-7-propan-2-yl-12-(pyridin-2-ylmethylamino)dodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 70065336) has the molecular formula C44H66N8O8 and a molecular weight of 835.06 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R,10S,11S)-11-amino-5,6-dihydroxy-2,9,10-trimethyl-8,12-dioxo-7-propan-2-yl-12-(pyridin-2-ylmethylamino)dodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R,10S,11S)-11-amino-5,6-dihydroxy-2,9,10-trimethyl-8,12-dioxo-7-propan-2-yl-12-(pyridin-2-ylmethylamino)dodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 70065336
• Molecular Formula: C44H66N8O8
• Molecular Weight: 835.06 g/mol
• Exact Mass: 834.50
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R,10S,11S)-11-amino-5,6-dihydroxy-2,9,10-trimethyl-8,12-dioxo-7-propan-2-yl-12-(pyridin-2-ylmethylamino)dodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H](C(=O)C(C)[C@H](C)[C@H](N)C(=O)NCc1ccccn1)C(C)C
• InChI: InChI=1S/C44H66N8O8/c1-25(2)19-32(38(54)39(55)35(26(3)4)37(53)28(6)27(5)36(45)42(58)48-23-30-17-13-14-18-47-30)50-41(57)34(21-31-22-46-24-49-31)51-40(56)33(20-29-15-11-10-12-16-29)52-43(59)60-44(7,8)9/h10-18,22,24-28,32-36,38-39,54-55H,19-21,23,45H2,1-9H3,(H,46,49)(H,48,58)(H,50,57)(H,51,56)(H,52,59)/t27-,28?,32-,33-,34-,35-,36-,38+,39+/m0/s1
• InChIKey: GLNRGBGBWWZYQM-DJOBKUGGSA-N
• XLogP: 2.98
• TPSA: 250.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.06
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R,10S,11S)-11-amino-5,6-dihydroxy-2,9,10-trimethyl-8,12-dioxo-7-propan-2-yl-12-(pyridin-2-ylmethylamino)dodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R,10S,11S)-11-amino-5,6-dihydroxy-2,9,10-trimethyl-8,12-dioxo-7-propan-2-yl-12-(pyridin-2-ylmethylamino)dodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 70065336) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R,10S,11S)-11-amino-5,6-dihydroxy-2,9,10-trimethyl-8,12-dioxo-7-propan-2-yl-12-(pyridin-2-ylmethylamino)dodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R,10S,11S)-11-amino-5,6-dihydroxy-2,9,10-trimethyl-8,12-dioxo-7-propan-2-yl-12-(pyridin-2-ylmethylamino)dodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R,10S,11S)-11-amino-5,6-dihydroxy-2,9,10-trimethyl-8,12-dioxo-7-propan-2-yl-12-(pyridin-2-ylmethylamino)dodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)[C@H](C(=O)C(C)[C@H](C)[C@H](N)C(=O)NCc1ccccn1)C(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R,10S,11S)-11-amino-5,6-dihydroxy-2,9,10-trimethyl-8,12-dioxo-7-propan-2-yl-12-(pyridin-2-ylmethylamino)dodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is GLNRGBGBWWZYQM-DJOBKUGGSA-N. The full InChI is InChI=1S/C44H66N8O8/c1-25(2)19-32(38(54)39(55)35(26(3)4)37(53)28(6)27(5)36(45)42(58)48-23-30-17-13-14-18-47-30)50-41(57)34(21-31-22-46-24-49-31)51-40(56)33(20-29-15-11-10-12-16-29)52-43(59)60-44(7,8)9/h10-18,22,24-28,32-36,38-39,54-55H,19-21,23,45H2,1-9H3,(H,46,49)(H,48,58)(H,50,57)(H,51,56)(H,52,59)/t27-,28?,32-,33-,34-,35-,36-,38+,39+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R,10S,11S)-11-amino-5,6-dihydroxy-2,9,10-trimethyl-8,12-dioxo-7-propan-2-yl-12-(pyridin-2-ylmethylamino)dodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R,10S,11S)-11-amino-5,6-dihydroxy-2,9,10-trimethyl-8,12-dioxo-7-propan-2-yl-12-(pyridin-2-ylmethylamino)dodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 835.06 g/mol, XLogP of 2.98, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R,10S,11S)-11-amino-5,6-dihydroxy-2,9,10-trimethyl-8,12-dioxo-7-propan-2-yl-12-(pyridin-2-ylmethylamino)dodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 70065336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).