tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate

C41H53N5O7 — CID 67088247

About tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate

tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate (PubChem CID 67088247) has the molecular formula C41H53N5O7 and a molecular weight of 727.90 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate
• PubChem CID: 67088247
• Molecular Formula: C41H53N5O7
• Molecular Weight: 727.90 g/mol
• Exact Mass: 727.39
• IUPAC Name: tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate
• SMILES: CCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)C(=O)C(CC(=O)OC(C)(C)C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12
• InChI: InChI=1S/C41H53N5O7/c1-8-51-39(52-9-2)28(3)46(26-32-21-15-19-30-17-11-13-23-34(30)32)38(49)35(24-37(48)53-41(4,5)6)43-36(47)27-45(7)44-40(50)42-25-31-20-14-18-29-16-10-12-22-33(29)31/h10-23,28,35,39H,8-9,24-27H2,1-7H3,(H,43,47)(H2,42,44,50)/t28-,35?/m0/s1
• InChIKey: WVSPISRERJSUQX-GYKKGXIBSA-N
• XLogP: 5.67
• TPSA: 138.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.90
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate (CID 67088247) is tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate is CCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)C(=O)C(CC(=O)OC(C)(C)C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12.

What is the InChIKey of tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate?

The InChIKey is WVSPISRERJSUQX-GYKKGXIBSA-N. The full InChI is InChI=1S/C41H53N5O7/c1-8-51-39(52-9-2)28(3)46(26-32-21-15-19-30-17-11-13-23-34(30)32)38(49)35(24-37(48)53-41(4,5)6)43-36(47)27-45(7)44-40(50)42-25-31-20-14-18-29-16-10-12-22-33(29)31/h10-23,28,35,39H,8-9,24-27H2,1-7H3,(H,43,47)(H2,42,44,50)/t28-,35?/m0/s1.

What are the key properties of tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate?

tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate has a molecular weight of 727.90 g/mol, XLogP of 5.67, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate is sourced from PubChem (CID 67088247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).