tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate

C42H53N7O6 — CID 163859241

About tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate

tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate (PubChem CID 163859241) has the molecular formula C42H53N7O6 and a molecular weight of 751.93 g/mol. Its IUPAC name is tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate
• PubChem CID: 163859241
• Molecular Formula: C42H53N7O6
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.41
• IUPAC Name: tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate
• SMILES: CC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C42H53N7O6/c1-42(2,3)55-37(51)25-30(22-28-15-8-5-9-16-28)40(54)48-34(19-12-20-46-41(44)45)36(50)24-29(21-27-13-6-4-7-14-27)39(53)49-35(38(43)52)23-31-26-47-33-18-11-10-17-32(31)33/h4-11,13-18,26,29-30,34-35,47H,12,19-25H2,1-3H3,(H2,43,52)(H,48,54)(H,49,53)(H4,44,45,46)/t29-,30-,34-,35+/m1/s1
• InChIKey: NTIVOFKXIKDDHK-IUOWTKFZSA-N
• XLogP: 3.63
• TPSA: 224.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate?

The IUPAC name of tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate (CID 163859241) is tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate?

The canonical SMILES for tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate is CC(C)(C)OC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate?

The InChIKey is NTIVOFKXIKDDHK-IUOWTKFZSA-N. The full InChI is InChI=1S/C42H53N7O6/c1-42(2,3)55-37(51)25-30(22-28-15-8-5-9-16-28)40(54)48-34(19-12-20-46-41(44)45)36(50)24-29(21-27-13-6-4-7-14-27)39(53)49-35(38(43)52)23-31-26-47-33-18-11-10-17-32(31)33/h4-11,13-18,26,29-30,34-35,47H,12,19-25H2,1-3H3,(H2,43,52)(H,48,54)(H,49,53)(H4,44,45,46)/t29-,30-,34-,35+/m1/s1.

What are the key properties of tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate?

tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate has a molecular weight of 751.93 g/mol, XLogP of 3.63, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate is sourced from PubChem (CID 163859241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).