tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate

C32H60N6O6S2 — CID 171378255

IUPACtert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(C)(C)C)CC1)C(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C32H60N6O6S2/c1-29(2,3)37-17-13-35(14-18-37)25(39)23(33-27(41)43-31(7,8)9)21-45-46-22-24(34-28(42)44-32(10,11)12)26(40)36-15-19-38(20-16-36)30(4,5)6/h23-24H,13-22H2,1-12H3,(H,33,41)(H,34,42)/t23-,24-/m0/s1
InChIKeyJSZSXDZVIMZSMU-ZEQRLZLVSA-N
MW689.00 g/mol
LogP4.04
Rot. Bonds9

About tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate (PubChem CID 171378255) has the molecular formula C32H60N6O6S2 and a molecular weight of 689.00 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
PubChem CID171378255
Molecular FormulaC32H60N6O6S2
Molecular Weight689.00 g/mol
Exact Mass688.40
IUPAC Nametert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(C)(C)C)CC1)C(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C32H60N6O6S2/c1-29(2,3)37-17-13-35(14-18-37)25(39)23(33-27(41)43-31(7,8)9)21-45-46-22-24(34-28(42)44-32(10,11)12)26(40)36-15-19-38(20-16-36)30(4,5)6/h23-24H,13-22H2,1-12H3,(H,33,41)(H,34,42)/t23-,24-/m0/s1
InChIKeyJSZSXDZVIMZSMU-ZEQRLZLVSA-N
XLogP4.04
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.00
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-(4-methylpiperazin-1-yl)-3-[[(2R)-3-(4-methylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 167343702
ethyl 4-[(2R)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 68600107
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
methyl (2S)-1-[(2R)-3-[[(2R)-3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 53343835
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 176682010
(2R)-3-[[(2R)-2-carboxy-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139811795
tert-butyl N-(6-amino-1-oxo-1-pyrrolidin-1-ylhexan-2-yl)carbamate
CID 21252070
tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 143146338
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(prop-2-ynylamino)propyl]disulfanyl]-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 102083181
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate (CID 171378255) is tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(C)(C)C)CC1)C(=O)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is JSZSXDZVIMZSMU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H60N6O6S2/c1-29(2,3)37-17-13-35(14-18-37)25(39)23(33-27(41)43-31(7,8)9)21-45-46-22-24(34-28(42)44-32(10,11)12)26(40)36-15-19-38(20-16-36)30(4,5)6/h23-24H,13-22H2,1-12H3,(H,33,41)(H,34,42)/t23-,24-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 689.00 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-tert-butylpiperazin-1-yl)-3-[[(2R)-3-(4-tert-butylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 171378255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).