tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate

C20H41N5O5 — CID 141144922

IUPACtert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@@H](CNC(=O)CC(N)CCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H41N5O5/c1-19(2,3)29-17(27)23-11-7-8-15(25-18(28)30-20(4,5)6)13-24-16(26)12-14(22)9-10-21/h14-15H,7-13,21-22H2,1-6H3,(H,23,27)(H,24,26)(H,25,28)/t14?,15-/m0/s1
InChIKeyBDHMIVZGWBEVCB-LOACHALJSA-N
MW431.58 g/mol
LogP1.37
Rot. Bonds11

About tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (PubChem CID 141144922) has the molecular formula C20H41N5O5 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
PubChem CID141144922
Molecular FormulaC20H41N5O5
Molecular Weight431.58 g/mol
Exact Mass431.31
IUPAC Nametert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@@H](CNC(=O)CC(N)CCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H41N5O5/c1-19(2,3)29-17(27)23-11-7-8-15(25-18(28)30-20(4,5)6)13-24-16(26)12-14(22)9-10-21/h14-15H,7-13,21-22H2,1-6H3,(H,23,27)(H,24,26)(H,25,28)/t14?,15-/m0/s1
InChIKeyBDHMIVZGWBEVCB-LOACHALJSA-N
XLogP1.37
TPSA157.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
CID 87743332
tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 57440197
benzyl N-[(4S)-6-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 86624517
benzyl N-[(3S)-1-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate
CID 86625285
(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 53486162
benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate
CID 86624495
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
tert-butyl N-[(4S)-4-amino-5-[[(2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-5-oxopentyl]carbamate
CID 86619443
tert-butyl N-(8-amino-3,6-dihydroxyoctyl)carbamate
CID 174908055
[6-(carboxyamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamic acid
CID 135204157
3-aminopentane-1,5-diol;tert-butyl N-(1,5-dihydroxypentan-3-yl)carbamate
CID 161209613
tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate
CID 10341184

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate (CID 141144922) is tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is CC(C)(C)OC(=O)NCCC[C@@H](CNC(=O)CC(N)CCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
The InChIKey is BDHMIVZGWBEVCB-LOACHALJSA-N. The full InChI is InChI=1S/C20H41N5O5/c1-19(2,3)29-17(27)23-11-7-8-15(25-18(28)30-20(4,5)6)13-24-16(26)12-14(22)9-10-21/h14-15H,7-13,21-22H2,1-6H3,(H,23,27)(H,24,26)(H,25,28)/t14?,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate has a molecular weight of 431.58 g/mol, XLogP of 1.37, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate is sourced from PubChem (CID 141144922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).