(3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid

C24H42N4O7 — CID 90911469

IUPAC(3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid
SMILESCCC(CC)C(NC(C)=O)[C@@H]1C[C@@H](C(=O)O)CN1C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H42N4O7/c1-10-15(11-2)18(25-14(3)29)17-12-16(19(30)31)13-28(17)20(26-21(32)34-23(4,5)6)27-22(33)35-24(7,8)9/h15-18H,10-13H2,1-9H3,(H,25,29)(H,30,31)(H,26,27,32,33)/t16-,17+,18?/m1/s1
InChIKeyACRNQDKOMANJJJ-DVKDBIPTSA-N
MW498.62 g/mol
LogP3.52
Rot. Bonds6

About (3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid

(3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid (PubChem CID 90911469) has the molecular formula C24H42N4O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is (3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid
PubChem CID90911469
Molecular FormulaC24H42N4O7
Molecular Weight498.62 g/mol
Exact Mass498.31
IUPAC Name(3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid
SMILESCCC(CC)C(NC(C)=O)[C@@H]1C[C@@H](C(=O)O)CN1C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H42N4O7/c1-10-15(11-2)18(25-14(3)29)17-12-16(19(30)31)13-28(17)20(26-21(32)34-23(4,5)6)27-22(33)35-24(7,8)9/h15-18H,10-13H2,1-9H3,(H,25,29)(H,30,31)(H,26,27,32,33)/t16-,17+,18?/m1/s1
InChIKeyACRNQDKOMANJJJ-DVKDBIPTSA-N
XLogP3.52
TPSA146.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
CID 10710322
methyl (1S,2S,3R,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 20586301
ethyl (1R,3S,4R)-3-(1-acetamido-2-propylpentyl)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclopentane-1-carboxylate
CID 163716199
3-(1-acetamido-2-ethylbutyl)-4-aminocyclopentane-1-carboxylic acid;hydrochloride
CID 70030931
tert-butyl N-[N-ethyl-C-(3-hydroxyazetidin-1-yl)carbonimidoyl]carbamate
CID 137402273
1-(2-acetamidoethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid
CID 112544888
3-acetamido-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclobutane-1-carboxylic acid
CID 141435173
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S,5S)-3-(2-methylprop-2-enyl)-2-oxo-5-propan-2-ylmorpholin-4-yl]methylidene]carbamate
CID 11524971
2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid
CID 76679389
(3S,4R)-1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 177491661
5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-3-carboxylic acid
CID 112544400
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate
CID 131847008

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid (CID 90911469) is (3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid is CCC(CC)C(NC(C)=O)[C@@H]1C[C@@H](C(=O)O)CN1C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of (3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ACRNQDKOMANJJJ-DVKDBIPTSA-N. The full InChI is InChI=1S/C24H42N4O7/c1-10-15(11-2)18(25-14(3)29)17-12-16(19(30)31)13-28(17)20(26-21(32)34-23(4,5)6)27-22(33)35-24(7,8)9/h15-18H,10-13H2,1-9H3,(H,25,29)(H,30,31)(H,26,27,32,33)/t16-,17+,18?/m1/s1.
What are the key properties of (3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid?
(3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 498.62 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(1-acetamido-2-ethylbutyl)-1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 90911469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).