tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate

C28H40N4O7 — CID 140782387

About tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 140782387) has the molecular formula C28H40N4O7 and a molecular weight of 544.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 140782387
• Molecular Formula: C28H40N4O7
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.29
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCc1cccc2ccccc12
• InChI: InChI=1S/C28H40N4O7/c1-27(2,3)38-26(36)31-21(15-23(33)32-39-28(4,5)6)25(35)30-22(17-37-7)24(34)29-16-19-13-10-12-18-11-8-9-14-20(18)19/h8-14,21-22H,15-17H2,1-7H3,(H,29,34)(H,30,35)(H,31,36)(H,32,33)/t21-,22-/m0/s1
• InChIKey: TVNSXCPRWAIJCU-VXKWHMMOSA-N
• XLogP: 2.72
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate (CID 140782387) is tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate is COC[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCc1cccc2ccccc12.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is TVNSXCPRWAIJCU-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H40N4O7/c1-27(2,3)38-26(36)31-21(15-23(33)32-39-28(4,5)6)25(35)30-22(17-37-7)24(34)29-16-19-13-10-12-18-11-8-9-14-20(18)19/h8-14,21-22H,15-17H2,1-7H3,(H,29,34)(H,30,35)(H,31,36)(H,32,33)/t21-,22-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 544.65 g/mol, XLogP of 2.72, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 140782387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).