pent-4-enyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxo-4-(prop-2-enylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C40H64N6O8 — CID 23647293

About pent-4-enyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxo-4-(prop-2-enylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

pent-4-enyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxo-4-(prop-2-enylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 23647293) has the molecular formula C40H64N6O8 and a molecular weight of 756.99 g/mol. Its IUPAC name is pent-4-enyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxo-4-(prop-2-enylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: pent-4-enyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxo-4-(prop-2-enylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 23647293
• Molecular Formula: C40H64N6O8
• Molecular Weight: 756.99 g/mol
• Exact Mass: 756.48
• IUPAC Name: pent-4-enyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxo-4-(prop-2-enylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCCCOC(=O)N[C@H](C(=O)N[C@@H](CC(=O)NCC=C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)C(C)C
• InChI: InChI=1S/C40H64N6O8/c1-10-12-16-20-54-40(53)46-35(27(7)8)39(52)44-31(23-33(48)41-19-11-2)37(50)43-30(21-25(3)4)32(47)22-28(9)36(49)45-34(26(5)6)38(51)42-24-29-17-14-13-15-18-29/h10-11,13-15,17-18,25-28,30-32,34-35,47H,1-2,12,16,19-24H2,3-9H3,(H,41,48)(H,42,51)(H,43,50)(H,44,52)(H,45,49)(H,46,53)/t28-,30+,31+,32+,34+,35+/m1/s1
• InChIKey: FWLZPOCMXKACSJ-OQBOYPBOSA-N
• XLogP: 3.26
• TPSA: 204.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.99
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxo-4-(prop-2-enylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of pent-4-enyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxo-4-(prop-2-enylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 23647293) is pent-4-enyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxo-4-(prop-2-enylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for pent-4-enyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxo-4-(prop-2-enylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for pent-4-enyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxo-4-(prop-2-enylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C=CCCCOC(=O)N[C@H](C(=O)N[C@@H](CC(=O)NCC=C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)C(C)C.

What is the InChIKey of pent-4-enyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxo-4-(prop-2-enylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FWLZPOCMXKACSJ-OQBOYPBOSA-N. The full InChI is InChI=1S/C40H64N6O8/c1-10-12-16-20-54-40(53)46-35(27(7)8)39(52)44-31(23-33(48)41-19-11-2)37(50)43-30(21-25(3)4)32(47)22-28(9)36(49)45-34(26(5)6)38(51)42-24-29-17-14-13-15-18-29/h10-11,13-15,17-18,25-28,30-32,34-35,47H,1-2,12,16,19-24H2,3-9H3,(H,41,48)(H,42,51)(H,43,50)(H,44,52)(H,45,49)(H,46,53)/t28-,30+,31+,32+,34+,35+/m1/s1.

What are the key properties of pent-4-enyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxo-4-(prop-2-enylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

pent-4-enyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxo-4-(prop-2-enylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 756.99 g/mol, XLogP of 3.26, 25 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxo-4-(prop-2-enylamino)butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 23647293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).