benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C42H64N8O8 — CID 10898110

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C42H64N8O8/c1-10-28(8)35(40(55)47-34(27(6)7)39(54)43-23-30-17-13-11-14-18-30)48-41(56)50-49-38(53)33(22-26(4)5)46-37(52)32(21-25(2)3)45-36(51)29(9)44-42(57)58-24-31-19-15-12-16-20-31/h11-20,25-29,32-35H,10,21-24H2,1-9H3,(H,43,54)(H,44,57)(H,45,51)(H,46,52)(H,47,55)(H,49,53)(H2,48,50,56)/t28-,29-,32-,33-,34-,35-/m0/s1
InChIKeyXSXSYDVWNYPPNF-QJPNOCDPSA-N
MW809.02 g/mol
LogP3.57
Rot. Bonds21

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10898110) has the molecular formula C42H64N8O8 and a molecular weight of 809.02 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID10898110
Molecular FormulaC42H64N8O8
Molecular Weight809.02 g/mol
Exact Mass808.48
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C42H64N8O8/c1-10-28(8)35(40(55)47-34(27(6)7)39(54)43-23-30-17-13-11-14-18-30)48-41(56)50-49-38(53)33(22-26(4)5)46-37(52)32(21-25(2)3)45-36(51)29(9)44-42(57)58-24-31-19-15-12-16-20-31/h11-20,25-29,32-35H,10,21-24H2,1-9H3,(H,43,54)(H,44,57)(H,45,51)(H,46,52)(H,47,55)(H,49,53)(H2,48,50,56)/t28-,29-,32-,33-,34-,35-/m0/s1
InChIKeyXSXSYDVWNYPPNF-QJPNOCDPSA-N
XLogP3.57
TPSA224.96 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.02
LogP ≤ 53.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 10898110) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is XSXSYDVWNYPPNF-QJPNOCDPSA-N. The full InChI is InChI=1S/C42H64N8O8/c1-10-28(8)35(40(55)47-34(27(6)7)39(54)43-23-30-17-13-11-14-18-30)48-41(56)50-49-38(53)33(22-26(4)5)46-37(52)32(21-25(2)3)45-36(51)29(9)44-42(57)58-24-31-19-15-12-16-20-31/h11-20,25-29,32-35H,10,21-24H2,1-9H3,(H,43,54)(H,44,57)(H,45,51)(H,46,52)(H,47,55)(H,49,53)(H2,48,50,56)/t28-,29-,32-,33-,34-,35-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 809.02 g/mol, XLogP of 3.57, 21 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(2S,3S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10898110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).