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

C27H49N7O7 — CID 171378245

IUPACtert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(3S)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCN1CCN(C(=O)[C@H](CNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(C)CC2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H49N7O7/c1-26(2,3)40-24(38)29-19(22(36)33-13-9-31(7)10-14-33)17-21(35)28-18-20(30-25(39)41-27(4,5)6)23(37)34-15-11-32(8)12-16-34/h19-20H,9-18H2,1-8H3,(H,28,35)(H,29,38)(H,30,39)/t19-,20-/m0/s1
InChIKeyAHEVWVQTNKSNTD-PMACEKPBSA-N
MW583.73 g/mol
LogP-0.17
Rot. Bonds8

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

tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(3S)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 171378245) has the molecular formula C27H49N7O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(3S)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(3S)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID171378245
Molecular FormulaC27H49N7O7
Molecular Weight583.73 g/mol
Exact Mass583.37
IUPAC Nametert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(3S)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCN1CCN(C(=O)[C@H](CNC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(C)CC2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H49N7O7/c1-26(2,3)40-24(38)29-19(22(36)33-13-9-31(7)10-14-33)17-21(35)28-18-20(30-25(39)41-27(4,5)6)23(37)34-15-11-32(8)12-16-34/h19-20H,9-18H2,1-8H3,(H,28,35)(H,29,38)(H,30,39)/t19-,20-/m0/s1
InChIKeyAHEVWVQTNKSNTD-PMACEKPBSA-N
XLogP-0.17
TPSA152.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(3S)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]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-[[(3S)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(3S)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-1-oxopropan-2-yl]carbamate (CID 171378245) is tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(3S)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(3S)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(3S)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-1-oxopropan-2-yl]carbamate is CN1CCN(C(=O)[C@H](CNC(=O)C[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-[[(3S)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is AHEVWVQTNKSNTD-PMACEKPBSA-N. The full InChI is InChI=1S/C27H49N7O7/c1-26(2,3)40-24(38)29-19(22(36)33-13-9-31(7)10-14-33)17-21(35)28-18-20(30-25(39)41-27(4,5)6)23(37)34-15-11-32(8)12-16-34/h19-20H,9-18H2,1-8H3,(H,28,35)(H,29,38)(H,30,39)/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(3S)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-methylpiperazin-1-yl)-3-[[(3S)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 583.73 g/mol, XLogP of -0.17, 8 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-[[(3S)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 171378245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).