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

C19H35N7O8 — CID 59904359

IUPAC2-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
SMILESCCOC1C(NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)OCC(C)C)CCCN1/C(N)=N/[N+](=O)[O-]
InChIInChI=1S/C19H35N7O8/c1-5-33-17-13(7-6-8-25(17)18(20)24-26(31)32)22-15(28)12(4)21-16(29)14(9-27)23-19(30)34-10-11(2)3/h11-14,17,27H,5-10H2,1-4H3,(H2,20,24)(H,21,29)(H,22,28)(H,23,30)/t12-,13?,14+,17?/m0/s1
InChIKeyNZZDYLBQKSDESM-XCCIUEIHSA-N
MW489.53 g/mol
LogP-1.32
Rot. Bonds11

About 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

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 (PubChem CID 59904359) has the molecular formula C19H35N7O8 and a molecular weight of 489.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID59904359
Molecular FormulaC19H35N7O8
Molecular Weight489.53 g/mol
Exact Mass489.25
IUPAC Name2-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
SMILESCCOC1C(NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)OCC(C)C)CCCN1/C(N)=N/[N+](=O)[O-]
InChIInChI=1S/C19H35N7O8/c1-5-33-17-13(7-6-8-25(17)18(20)24-26(31)32)22-15(28)12(4)21-16(29)14(9-27)23-19(30)34-10-11(2)3/h11-14,17,27H,5-10H2,1-4H3,(H2,20,24)(H,21,29)(H,22,28)(H,23,30)/t12-,13?,14+,17?/m0/s1
InChIKeyNZZDYLBQKSDESM-XCCIUEIHSA-N
XLogP-1.32
TPSA210.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N'-nitro-3-(propan-2-ylamino)piperidine-1-carboximidamide
CID 22957988
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
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
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
2-[(3S)-3-(benzenesulfonamido)-2-oxopiperidin-1-yl]-N-[(3S)-2-ethoxy-1-[(E)-N'-nitrocarbamimidoyl]piperidin-3-yl]acetamide
CID 10815936
2-hydroxy-3-(methylamino)-N'-nitropiperidine-1-carboximidamide
CID 20591909
2-amino-N-[1-(N'-methylcarbamimidoyl)-2-(6-oxoheptoxy)piperidin-3-yl]propanamide
CID 20591902
3-amino-2-hydroxy-N'-nitropiperidine-1-carboximidamide;3-amino-N'-nitro-2-tritiooxypiperidine-1-carboximidamide;3-amino-2-tritiooxypiperidine-1-carboximidamide;deuterio(sulfanylidene)borane;4-methylpent-1-en-3-yl N-(1-carbamimidoyl-2-tritiooxypiperidin-3-yl)carbamate;2-(4-phenylphenyl)propan-2-yl N-[3-(2-aminopropanoylamino)-2-tritiooxypiperidine-1-carboximidoyl]carbamate;2-(4-phenylphenyl)propan-2-yl N-(3-amino-2-tritiooxypiperidine-1-carboximidoyl)carbamate;2-(4-phenylphenyl)propan-2-yl N-[3-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoyl]amino]propanoylamino]-2-tritiooxypiperidine-1-carboximidoyl]carbamate;2-(4-phenylphenyl)propan-2-yl N-[3-(4-methylpent-1-en-3-yloxycarbonylamino)-2-tritiooxypiperidine-1-carboximidoyl]carbamate;dihydrochloride
CID 172929036
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 45380679
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 71404559
methyl 3-hydroxy-2-(2-methylpropoxycarbonylamino)propanoate
CID 43407128
N-[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-[3-hydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 163111363

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC1C(NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)OCC(C)C)CCCN1/C(N)=N/[N+](=O)[O-].
What is the InChIKey of 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?
The InChIKey is NZZDYLBQKSDESM-XCCIUEIHSA-N. The full InChI is InChI=1S/C19H35N7O8/c1-5-33-17-13(7-6-8-25(17)18(20)24-26(31)32)22-15(28)12(4)21-16(29)14(9-27)23-19(30)34-10-11(2)3/h11-14,17,27H,5-10H2,1-4H3,(H2,20,24)(H,21,29)(H,22,28)(H,23,30)/t12-,13?,14+,17?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 489.53 g/mol, XLogP of -1.32, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59904359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).