butyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate

C22H40N6O8 — CID 59904397

IUPACbutyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate
SMILES[H]/N=C(\N)N1CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](COC(=O)OCCCC)NC(=O)OCC(C)C)C1O
InChIInChI=1S/C22H40N6O8/c1-5-6-10-34-22(33)36-12-16(27-21(32)35-11-13(2)3)18(30)25-14(4)17(29)26-15-8-7-9-28(19(15)31)20(23)24/h13-16,19,31H,5-12H2,1-4H3,(H3,23,24)(H,25,30)(H,26,29)(H,27,32)/t14-,15-,16+,19?/m0/s1
InChIKeyDTEUVNPTLXODIL-IZQGTLBWSA-N
MW516.60 g/mol
LogP-0.01
Rot. Bonds12

About butyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate

butyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate (PubChem CID 59904397) has the molecular formula C22H40N6O8 and a molecular weight of 516.60 g/mol. Its IUPAC name is butyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate.

Molecular Properties

Compound Namebutyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate
PubChem CID59904397
Molecular FormulaC22H40N6O8
Molecular Weight516.60 g/mol
Exact Mass516.29
IUPAC Namebutyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate
SMILES[H]/N=C(\N)N1CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](COC(=O)OCCCC)NC(=O)OCC(C)C)C1O
InChIInChI=1S/C22H40N6O8/c1-5-6-10-34-22(33)36-12-16(27-21(32)35-11-13(2)3)18(30)25-14(4)17(29)26-15-8-7-9-28(19(15)31)20(23)24/h13-16,19,31H,5-12H2,1-4H3,(H3,23,24)(H,25,30)(H,26,29)(H,27,32)/t14-,15-,16+,19?/m0/s1
InChIKeyDTEUVNPTLXODIL-IZQGTLBWSA-N
XLogP-0.01
TPSA205.40 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 5-0.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze butyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate with MolForge

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Related Compounds

2-methylpropyl N-[1-[[1-[[1-carbamimidoyl-2-(6-oxoheptoxy)piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 22958001
(2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 11754750
2-methylpropyl N-[(2R)-1-[[(2S)-1-[[2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 59904359
prop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate
CID 22958003
N-[(2S,3S)-2-butoxy-1-carbamimidoylpiperidin-3-yl]butanamide;hydrochloride
CID 139646660
2-methylpropyl pentyl carbonate;propane
CID 159689865
butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837426
2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide
CID 10526735
ethanol;2-methylpropyl pentyl carbonate
CID 174542240
octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837039
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623

Frequently Asked Questions

What is the IUPAC name of butyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate?
The IUPAC name of butyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate (CID 59904397) is butyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate.
What is the SMILES notation for butyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate?
The canonical SMILES for butyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate is [H]/N=C(\N)N1CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](COC(=O)OCCCC)NC(=O)OCC(C)C)C1O.
What is the InChIKey of butyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate?
The InChIKey is DTEUVNPTLXODIL-IZQGTLBWSA-N. The full InChI is InChI=1S/C22H40N6O8/c1-5-6-10-34-22(33)36-12-16(27-21(32)35-11-13(2)3)18(30)25-14(4)17(29)26-15-8-7-9-28(19(15)31)20(23)24/h13-16,19,31H,5-12H2,1-4H3,(H3,23,24)(H,25,30)(H,26,29)(H,27,32)/t14-,15-,16+,19?/m0/s1.
What are the key properties of butyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate?
butyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate has a molecular weight of 516.60 g/mol, XLogP of -0.01, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [(2R)-3-[[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-(2-methylpropoxycarbonylamino)-3-oxopropyl] carbonate is sourced from PubChem (CID 59904397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).