2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium

C42H62I5N4O8V2 — CID 162033923

IUPAC2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium
SMILESCC(C)C[C@H](NC(=O)C(CN)Cc1ccccc1)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)[C@@]1(C)CO1.I[V](I)I.I[V]I
InChIInChI=1S/C23H34N2O5.C19H28N2O3.5HI.2V/c1-15(2)12-17(19(26)23(6)14-29-23)24-20(27)18(13-16-10-8-7-9-11-16)25-21(28)30-22(3,4)5;1-13(2)9-16(17(22)19(3)12-24-19)21-18(23)15(11-20)10-14-7-5-4-6-8-14;;;;;;;/h7-11,15,17-18H,12-14H2,1-6H3,(H,24,27)(H,25,28);4-8,13,15-16H,9-12,20H2,1-3H3,(H,21,23);5*1H;;/q;;;;;;;+2;+3/p-5/t17-,18-,23+;15?,16-,19+;;;;;;;/m00......./s1
InChIKeyYWJXGQYZQZDOFP-RLQKGCBDSA-I
MW1487.39 g/mol
LogP9.13
Rot. Bonds18

About 2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium

2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium (PubChem CID 162033923) has the molecular formula C42H62I5N4O8V2 and a molecular weight of 1487.39 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium.

Molecular Properties

Compound Name2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium
PubChem CID162033923
Molecular FormulaC42H62I5N4O8V2
Molecular Weight1487.39 g/mol
Exact Mass1486.87
IUPAC Name2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium
SMILESCC(C)C[C@H](NC(=O)C(CN)Cc1ccccc1)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)[C@@]1(C)CO1.I[V](I)I.I[V]I
InChIInChI=1S/C23H34N2O5.C19H28N2O3.5HI.2V/c1-15(2)12-17(19(26)23(6)14-29-23)24-20(27)18(13-16-10-8-7-9-11-16)25-21(28)30-22(3,4)5;1-13(2)9-16(17(22)19(3)12-24-19)21-18(23)15(11-20)10-14-7-5-4-6-8-14;;;;;;;/h7-11,15,17-18H,12-14H2,1-6H3,(H,24,27)(H,25,28);4-8,13,15-16H,9-12,20H2,1-3H3,(H,21,23);5*1H;;/q;;;;;;;+2;+3/p-5/t17-,18-,23+;15?,16-,19+;;;;;;;/m00......./s1
InChIKeyYWJXGQYZQZDOFP-RLQKGCBDSA-I
XLogP9.13
TPSA181.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001487.39
LogP ≤ 59.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium with MolForge

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Related Compounds

tert-butyl N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123396131
tert-butyl N-[(2S)-1-[[4-methyl-1-[[1-[[5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 156569293
benzyl N-[4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 87280993
benzyl N-[4-methyl-1-[[4-methyl-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 75184881
2-amino-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 88863238
tert-butyl N-[(2S)-3-cyclopropyl-1-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 138474502
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
tert-butyl N-[(2R)-1-[[4-methyl-1-[[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 139498297

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium?
The IUPAC name of 2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium (CID 162033923) is 2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium.
What is the SMILES notation for 2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium?
The canonical SMILES for 2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium is CC(C)C[C@H](NC(=O)C(CN)Cc1ccccc1)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)[C@@]1(C)CO1.I[V](I)I.I[V]I.
What is the InChIKey of 2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium?
The InChIKey is YWJXGQYZQZDOFP-RLQKGCBDSA-I. The full InChI is InChI=1S/C23H34N2O5.C19H28N2O3.5HI.2V/c1-15(2)12-17(19(26)23(6)14-29-23)24-20(27)18(13-16-10-8-7-9-11-16)25-21(28)30-22(3,4)5;1-13(2)9-16(17(22)19(3)12-24-19)21-18(23)15(11-20)10-14-7-5-4-6-8-14;;;;;;;/h7-11,15,17-18H,12-14H2,1-6H3,(H,24,27)(H,25,28);4-8,13,15-16H,9-12,20H2,1-3H3,(H,21,23);5*1H;;/q;;;;;;;+2;+3/p-5/t17-,18-,23+;15?,16-,19+;;;;;;;/m00......./s1.
What are the key properties of 2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium?
2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium has a molecular weight of 1487.39 g/mol, XLogP of 9.13, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;diiodovanadium;triiodovanadium is sourced from PubChem (CID 162033923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).