tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate

C28H51N7O7 — CID 171378249

IUPACtert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCN1CCN(C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(C)CC2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H51N7O7/c1-27(2,3)41-25(39)30-20(23(37)34-15-11-32(7)12-16-34)9-10-22(36)29-19-21(31-26(40)42-28(4,5)6)24(38)35-17-13-33(8)14-18-35/h20-21H,9-19H2,1-8H3,(H,29,36)(H,30,39)(H,31,40)/t20-,21-/m0/s1
InChIKeyOMSOGQGOVXZZIZ-SFTDATJTSA-N
MW597.76 g/mol
LogP0.22
Rot. Bonds9

About tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 171378249) has the molecular formula C28H51N7O7 and a molecular weight of 597.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID171378249
Molecular FormulaC28H51N7O7
Molecular Weight597.76 g/mol
Exact Mass597.38
IUPAC Nametert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCN1CCN(C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(C)CC2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H51N7O7/c1-27(2,3)41-25(39)30-20(23(37)34-15-11-32(7)12-16-34)9-10-22(36)29-19-21(31-26(40)42-28(4,5)6)24(38)35-17-13-33(8)14-18-35/h20-21H,9-19H2,1-8H3,(H,29,36)(H,30,39)(H,31,40)/t20-,21-/m0/s1
InChIKeyOMSOGQGOVXZZIZ-SFTDATJTSA-N
XLogP0.22
TPSA152.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate (CID 171378249) is tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate is CN1CCN(C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(C)CC2)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is OMSOGQGOVXZZIZ-SFTDATJTSA-N. The full InChI is InChI=1S/C28H51N7O7/c1-27(2,3)41-25(39)30-20(23(37)34-15-11-32(7)12-16-34)9-10-22(36)29-19-21(31-26(40)42-28(4,5)6)24(38)35-17-13-33(8)14-18-35/h20-21H,9-19H2,1-8H3,(H,29,36)(H,30,39)(H,31,40)/t20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 597.76 g/mol, XLogP of 0.22, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(4S)-5-(4-methylpiperazin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 171378249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).