tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C30H47N3O7 — CID 158503783

About tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 158503783) has the molecular formula C30H47N3O7 and a molecular weight of 561.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 158503783
• Molecular Formula: C30H47N3O7
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.34
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: COC(C)CCC(CC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C30H47N3O7/c1-19(39-7)15-16-22(28(37)31-24-14-10-12-21-11-8-9-13-23(21)24)17-26(35)25(18-34)32-27(36)20(2)33(6)29(38)40-30(3,4)5/h8-9,11,13,19-20,22,24-25,34H,10,12,14-18H2,1-7H3,(H,31,37)(H,32,36)/t19?,20-,22?,24+,25-/m0/s1
• InChIKey: DNMDYSMPKRJVKL-LUJBVROCSA-N
• XLogP: 3.30
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 158503783) is tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is COC(C)CCC(CC(=O)[C@H](CO)NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is DNMDYSMPKRJVKL-LUJBVROCSA-N. The full InChI is InChI=1S/C30H47N3O7/c1-19(39-7)15-16-22(28(37)31-24-14-10-12-21-11-8-9-13-23(21)24)17-26(35)25(18-34)32-27(36)20(2)33(6)29(38)40-30(3,4)5/h8-9,11,13,19-20,22,24-25,34H,10,12,14-18H2,1-7H3,(H,31,37)(H,32,36)/t19?,20-,22?,24+,25-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 561.72 g/mol, XLogP of 3.30, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-8-methoxy-3-oxo-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]nonan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 158503783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).