tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C39H59N5O8 — CID 155899140

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155899140) has the molecular formula C39H59N5O8 and a molecular weight of 725.93 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 155899140
• Molecular Formula: C39H59N5O8
• Molecular Weight: 725.93 g/mol
• Exact Mass: 725.44
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](C)O)C(C)C
• InChI: InChI=1S/C39H59N5O8/c1-23(2)33(43-37(50)34(24(3)4)44-38(51)52-39(7,8)9)36(49)42-30(21-28-18-14-11-15-19-28)31(46)22-32(47)40-25(5)35(48)41-29(26(6)45)20-27-16-12-10-13-17-27/h10-19,23-26,29-31,33-34,45-46H,20-22H2,1-9H3,(H,40,47)(H,41,48)(H,42,49)(H,43,50)(H,44,51)/t25-,26-,29-,30-,31-,33-,34-/m0/s1
• InChIKey: RZRXDZSLWOWLNT-ARLWMFAPSA-N
• XLogP: 2.77
• TPSA: 195.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.93
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155899140) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](C)O)C(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RZRXDZSLWOWLNT-ARLWMFAPSA-N. The full InChI is InChI=1S/C39H59N5O8/c1-23(2)33(43-37(50)34(24(3)4)44-38(51)52-39(7,8)9)36(49)42-30(21-28-18-14-11-15-19-28)31(46)22-32(47)40-25(5)35(48)41-29(26(6)45)20-27-16-12-10-13-17-27/h10-19,23-26,29-31,33-34,45-46H,20-22H2,1-9H3,(H,40,47)(H,41,48)(H,42,49)(H,43,50)(H,44,51)/t25-,26-,29-,30-,31-,33-,34-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 725.93 g/mol, XLogP of 2.77, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155899140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).