tert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate

C33H59N5O8 — CID 131723059

IUPACtert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
SMILESCCOC(=O)[C@@H](N)CNC(=O)CNC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H59N5O8/c1-8-44-29(41)26(34)21-35-27(39)22-36-28(40)25(11-9-23-13-17-37(18-14-23)30(42)45-32(2,3)4)12-10-24-15-19-38(20-16-24)31(43)46-33(5,6)7/h23-26H,8-22,34H2,1-7H3,(H,35,39)(H,36,40)/t26-/m0/s1
InChIKeyIESRATJGDUGAKD-SANMLTNESA-N
MW653.86 g/mol
LogP3.58
Rot. Bonds13

About tert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate

tert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate (PubChem CID 131723059) has the molecular formula C33H59N5O8 and a molecular weight of 653.86 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
PubChem CID131723059
Molecular FormulaC33H59N5O8
Molecular Weight653.86 g/mol
Exact Mass653.44
IUPAC Nametert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
SMILESCCOC(=O)[C@@H](N)CNC(=O)CNC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H59N5O8/c1-8-44-29(41)26(34)21-35-27(39)22-36-28(40)25(11-9-23-13-17-37(18-14-23)30(42)45-32(2,3)4)12-10-24-15-19-38(20-16-24)31(43)46-33(5,6)7/h23-26H,8-22,34H2,1-7H3,(H,35,39)(H,36,40)/t26-/m0/s1
InChIKeyIESRATJGDUGAKD-SANMLTNESA-N
XLogP3.58
TPSA169.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.86
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79699650
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 96552151
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730214
tert-butyl 4-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]piperidine-1-carboxylate
CID 67861069
tert-butyl 4-[4-[[2-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]amino]-2-oxoethyl]amino]-4-oxobutyl]piperidine-1-carboxylate
CID 70297085
2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 143418775
tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate
CID 175133181
tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
CID 18330142
tert-butyl 4-(2-hydroxypentyl)piperidine-1-carboxylate
CID 18423469
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 3-(1-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730216
tert-butyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate (CID 131723059) is tert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate is CCOC(=O)[C@@H](N)CNC(=O)CNC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?
The InChIKey is IESRATJGDUGAKD-SANMLTNESA-N. The full InChI is InChI=1S/C33H59N5O8/c1-8-44-29(41)26(34)21-35-27(39)22-36-28(40)25(11-9-23-13-17-37(18-14-23)30(42)45-32(2,3)4)12-10-24-15-19-38(20-16-24)31(43)46-33(5,6)7/h23-26H,8-22,34H2,1-7H3,(H,35,39)(H,36,40)/t26-/m0/s1.
What are the key properties of tert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate has a molecular weight of 653.86 g/mol, XLogP of 3.58, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-[[(2S)-2-amino-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate is sourced from PubChem (CID 131723059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).