tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate

C46H60N6O9 — CID 11147251

About tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate (PubChem CID 11147251) has the molecular formula C46H60N6O9 and a molecular weight of 841.02 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate
• PubChem CID: 11147251
• Molecular Formula: C46H60N6O9
• Molecular Weight: 841.02 g/mol
• Exact Mass: 840.44
• IUPAC Name: tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
• InChI: InChI=1S/C46H60N6O9/c1-45(2,3)60-34-22-18-30(19-23-34)26-36(51-44(58)61-46(4,5)6)41(55)49-35-14-10-24-47-39(53)28-48-42(56)38-15-11-25-52(38)43(57)37(50-40(35)54)27-31-16-20-33(21-17-31)59-29-32-12-8-7-9-13-32/h7-9,12-13,16-23,35-38H,10-11,14-15,24-29H2,1-6H3,(H,47,53)(H,48,56)(H,49,55)(H,50,54)(H,51,58)/t35-,36+,37+,38+/m1/s1
• InChIKey: QDNDINADIVPNSV-SPWOZAQASA-N
• XLogP: 4.11
• TPSA: 193.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	841.02
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate (CID 11147251) is tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.

What is the InChIKey of tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate?

The InChIKey is QDNDINADIVPNSV-SPWOZAQASA-N. The full InChI is InChI=1S/C46H60N6O9/c1-45(2,3)60-34-22-18-30(19-23-34)26-36(51-44(58)61-46(4,5)6)41(55)49-35-14-10-24-47-39(53)28-48-42(56)38-15-11-25-52(38)43(57)37(50-40(35)54)27-31-16-20-33(21-17-31)59-29-32-12-8-7-9-13-32/h7-9,12-13,16-23,35-38H,10-11,14-15,24-29H2,1-6H3,(H,47,53)(H,48,56)(H,49,55)(H,50,54)(H,51,58)/t35-,36+,37+,38+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate?

tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate has a molecular weight of 841.02 g/mol, XLogP of 4.11, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-[[(3S,6R,15S)-2,5,11,14-tetraoxo-3-[(4-phenylmethoxyphenyl)methyl]-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 11147251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).