tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate

C50H70B2N12O13P2 — CID 167423955

About tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 167423955) has the molecular formula C50H70B2N12O13P2 and a molecular weight of 1130.75 g/mol. Its IUPAC name is tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 167423955
• Molecular Formula: C50H70B2N12O13P2
• Molecular Weight: 1130.75 g/mol
• Exact Mass: 1130.48
• IUPAC Name: tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: B#P=NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)N=P#B
• InChI: InChI=1S/C50H70B2N12O13P2/c1-29(2)20-34(45(72)55-27-42(69)63-78-51)61-47(74)36(22-31-14-10-8-11-15-31)59-39(66)24-53-38(65)19-18-33(58-41(68)26-57-49(76)77-50(5,6)7)44(71)54-25-40(67)60-37(23-32-16-12-9-13-17-32)48(75)62-35(21-30(3)4)46(73)56-28-43(70)64-79-52/h8-17,29-30,33-37H,18-28H2,1-7H3,(H,53,65)(H,54,71)(H,55,72)(H,56,73)(H,57,76)(H,58,68)(H,59,66)(H,60,67)(H,61,74)(H,62,75)
• InChIKey: QXSXLNQJBVVCBJ-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 359.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.75
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate (CID 167423955) is tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate is B#P=NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCC(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)N=P#B.

What is the InChIKey of tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is QXSXLNQJBVVCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70B2N12O13P2/c1-29(2)20-34(45(72)55-27-42(69)63-78-51)61-47(74)36(22-31-14-10-8-11-15-31)59-39(66)24-53-38(65)19-18-33(58-41(68)26-57-49(76)77-50(5,6)7)44(71)54-25-40(67)60-37(23-32-16-12-9-13-17-32)48(75)62-35(21-30(3)4)46(73)56-28-43(70)64-79-52/h8-17,29-30,33-37H,18-28H2,1-7H3,(H,53,65)(H,54,71)(H,55,72)(H,56,73)(H,57,76)(H,58,68)(H,59,66)(H,60,67)(H,61,74)(H,62,75).

What are the key properties of tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 1130.75 g/mol, XLogP of 0.24, 31 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1,5-bis[[2-[[1-[[1-[[2-[(boranylidyne-λ5-phosphanylidene)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 167423955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).