tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C30H47N5O7 — CID 67588463

About tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 67588463) has the molecular formula C30H47N5O7 and a molecular weight of 589.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 67588463
• Molecular Formula: C30H47N5O7
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.35
• IUPAC Name: tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C=CC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C30H47N5O7/c1-8-12-21(33-27(39)22(16-24(31)37)34-29(41)42-30(5,6)7)23(36)15-19(4)26(38)35-25(18(2)3)28(40)32-17-20-13-10-9-11-14-20/h8-11,13-14,18-19,21-23,25,36H,1,12,15-17H2,2-7H3,(H2,31,37)(H,32,40)(H,33,39)(H,34,41)(H,35,38)/t19-,21+,22+,23+,25+/m1/s1
• InChIKey: XYCKENBYRDGIFF-MHYAVGLSSA-N
• XLogP: 1.66
• TPSA: 188.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 67588463) is tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate is C=CC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C.

What is the InChIKey of tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is XYCKENBYRDGIFF-MHYAVGLSSA-N. The full InChI is InChI=1S/C30H47N5O7/c1-8-12-21(33-27(39)22(16-24(31)37)34-29(41)42-30(5,6)7)23(36)15-19(4)26(38)35-25(18(2)3)28(40)32-17-20-13-10-9-11-14-20/h8-11,13-14,18-19,21-23,25,36H,1,12,15-17H2,2-7H3,(H2,31,37)(H,32,40)(H,33,39)(H,34,41)(H,35,38)/t19-,21+,22+,23+,25+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 589.73 g/mol, XLogP of 1.66, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 67588463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).