benzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C34H55N5O8S — CID 11621748

IUPACbenzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C34H55N5O8S/c1-10-23(4)29(38-33(44)47-21-25-14-12-11-13-15-25)32(43)37-27(16-17-28(40)39-34(6,7)8)31(42)35-24(5)30(41)36-26(20-22(2)3)18-19-48(9,45)46/h11-15,18-19,22-24,26-27,29H,10,16-17,20-21H2,1-9H3,(H,35,42)(H,36,41)(H,37,43)(H,38,44)(H,39,40)/b19-18+/t23-,24-,26+,27-,29-/m0/s1
InChIKeyYIFPZVMURBGBNU-NHVLHDLVSA-N
MW693.91 g/mol
LogP3.10
Rot. Bonds18

About benzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 11621748) has the molecular formula C34H55N5O8S and a molecular weight of 693.91 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID11621748
Molecular FormulaC34H55N5O8S
Molecular Weight693.91 g/mol
Exact Mass693.38
IUPAC Namebenzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIInChI=1S/C34H55N5O8S/c1-10-23(4)29(38-33(44)47-21-25-14-12-11-13-15-25)32(43)37-27(16-17-28(40)39-34(6,7)8)31(42)35-24(5)30(41)36-26(20-22(2)3)18-19-48(9,45)46/h11-15,18-19,22-24,26-27,29H,10,16-17,20-21H2,1-9H3,(H,35,42)(H,36,41)(H,37,43)(H,38,44)(H,39,40)/b19-18+/t23-,24-,26+,27-,29-/m0/s1
InChIKeyYIFPZVMURBGBNU-NHVLHDLVSA-N
XLogP3.10
TPSA188.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.91
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 11621748) is benzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C.
What is the InChIKey of benzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is YIFPZVMURBGBNU-NHVLHDLVSA-N. The full InChI is InChI=1S/C34H55N5O8S/c1-10-23(4)29(38-33(44)47-21-25-14-12-11-13-15-25)32(43)37-27(16-17-28(40)39-34(6,7)8)31(42)35-24(5)30(41)36-26(20-22(2)3)18-19-48(9,45)46/h11-15,18-19,22-24,26-27,29H,10,16-17,20-21H2,1-9H3,(H,35,42)(H,36,41)(H,37,43)(H,38,44)(H,39,40)/b19-18+/t23-,24-,26+,27-,29-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 693.91 g/mol, XLogP of 3.10, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1-[[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11621748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).