[(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate

C22H34N6O7 — CID 144716171

IUPAC[(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
SMILES[H]/N=C(\N)[C@@H](C1CCOCC1)N(C[C@@H]1CNC[C@H]1OC(=O)NCCN1C(=O)C=CC1=O)C(=O)[C@H](C)O
InChIInChI=1S/C22H34N6O7/c1-13(29)21(32)28(19(20(23)24)14-4-8-34-9-5-14)12-15-10-25-11-16(15)35-22(33)26-6-7-27-17(30)2-3-18(27)31/h2-3,13-16,19,25,29H,4-12H2,1H3,(H3,23,24)(H,26,33)/t13-,15-,16+,19+/m0/s1
InChIKeyFTKFTXQHJUJJJI-HWLIBYHHSA-N
MW494.55 g/mol
LogP-1.83
Rot. Bonds10

About [(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate

[(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate (PubChem CID 144716171) has the molecular formula C22H34N6O7 and a molecular weight of 494.55 g/mol. Its IUPAC name is [(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate.

Molecular Properties

Compound Name[(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
PubChem CID144716171
Molecular FormulaC22H34N6O7
Molecular Weight494.55 g/mol
Exact Mass494.25
IUPAC Name[(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
SMILES[H]/N=C(\N)[C@@H](C1CCOCC1)N(C[C@@H]1CNC[C@H]1OC(=O)NCCN1C(=O)C=CC1=O)C(=O)[C@H](C)O
InChIInChI=1S/C22H34N6O7/c1-13(29)21(32)28(19(20(23)24)14-4-8-34-9-5-14)12-15-10-25-11-16(15)35-22(33)26-6-7-27-17(30)2-3-18(27)31/h2-3,13-16,19,25,29H,4-12H2,1H3,(H3,23,24)(H,26,33)/t13-,15-,16+,19+/m0/s1
InChIKeyFTKFTXQHJUJJJI-HWLIBYHHSA-N
XLogP-1.83
TPSA187.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 5-1.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[1-[[[5-(2,5-difluorophenyl)-1H-imidazol-2-yl]-(oxan-4-yl)methyl]-[(4-fluoropyrrolidin-3-yl)methyl]carbamoyl]-4-hydroxypyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
CID 123312780
[(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate
CID 90458069
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-methylpropanamide
CID 118088116
[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate
CID 59272097
[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 59272064
(2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(4R)-1-[6-(2,5-dioxopyrrol-1-yl)hexyl]-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
CID 86271070
2-(oxan-4-ylmethoxy)propanimidamide
CID 62383007
N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide
CID 123758149
propan-2-yl N-[(4-hydroxyoxan-4-yl)methyl]carbamate
CID 81131007
2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]propanoic acid
CID 175693527
1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea
CID 142400579
4-[[1-(oxan-4-yl)ethylamino]methyl]benzamide
CID 103768922

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?
The IUPAC name of [(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate (CID 144716171) is [(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate.
What is the SMILES notation for [(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?
The canonical SMILES for [(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate is [H]/N=C(\N)[C@@H](C1CCOCC1)N(C[C@@H]1CNC[C@H]1OC(=O)NCCN1C(=O)C=CC1=O)C(=O)[C@H](C)O.
What is the InChIKey of [(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?
The InChIKey is FTKFTXQHJUJJJI-HWLIBYHHSA-N. The full InChI is InChI=1S/C22H34N6O7/c1-13(29)21(32)28(19(20(23)24)14-4-8-34-9-5-14)12-15-10-25-11-16(15)35-22(33)26-6-7-27-17(30)2-3-18(27)31/h2-3,13-16,19,25,29H,4-12H2,1H3,(H3,23,24)(H,26,33)/t13-,15-,16+,19+/m0/s1.
What are the key properties of [(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?
[(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate has a molecular weight of 494.55 g/mol, XLogP of -1.83, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[[[(1R)-2-amino-2-imino-1-(oxan-4-yl)ethyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate is sourced from PubChem (CID 144716171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).