methyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride

C16H28ClN9O4 — CID 73355507

IUPACmethyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1N[C@@H](CN=[N+]=[N-])C[C@H]1CN=[N+]=[N-].Cl
InChIInChI=1S/C16H27N9O4.ClH/c1-9(2)4-12(15(27)19-8-13(26)29-3)23-16(28)14-10(6-20-24-17)5-11(22-14)7-21-25-18;/h9-12,14,22H,4-8H2,1-3H3,(H,19,27)(H,23,28);1H/t10-,11+,12-,14+;/m0./s1
InChIKeyIXDFGXHKELXONK-LBMJVLSVSA-N
MW445.91 g/mol
LogP1.20
Rot. Bonds11

About methyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride

methyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride (PubChem CID 73355507) has the molecular formula C16H28ClN9O4 and a molecular weight of 445.91 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride
PubChem CID73355507
Molecular FormulaC16H28ClN9O4
Molecular Weight445.91 g/mol
Exact Mass445.20
IUPAC Namemethyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1N[C@@H](CN=[N+]=[N-])C[C@H]1CN=[N+]=[N-].Cl
InChIInChI=1S/C16H27N9O4.ClH/c1-9(2)4-12(15(27)19-8-13(26)29-3)23-16(28)14-10(6-20-24-17)5-11(22-14)7-21-25-18;/h9-12,14,22H,4-8H2,1-3H3,(H,19,27)(H,23,28);1H/t10-,11+,12-,14+;/m0./s1
InChIKeyIXDFGXHKELXONK-LBMJVLSVSA-N
XLogP1.20
TPSA194.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride with MolForge

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Related Compounds

methyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate
CID 73355508
2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid
CID 46863223
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]azetidine-2-carboxamide;hydrochloride
CID 91619283
methyl 2-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]acetate
CID 43431214
2-amino-5-[[1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 142329693
(2S)-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 71392009
methyl (2S)-2-[[(3S,4S)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoate
CID 135210896
(2R)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 51387302
methyl 2-[[2-[(2-ethylphenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate
CID 22210280
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)(15N)amino]-4-methyl-1-oxo(113C)pentan-2-yl]pyrrolidine-2-carboxamide
CID 10266003
ethyl (2S,3S)-3-[[(2S)-1-[(4-azido-1,1,2,2,3,3,4,4-octadeuteriobutyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 169433821
(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 61183372

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride?
The IUPAC name of methyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride (CID 73355507) is methyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride is COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1N[C@@H](CN=[N+]=[N-])C[C@H]1CN=[N+]=[N-].Cl.
What is the InChIKey of methyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride?
The InChIKey is IXDFGXHKELXONK-LBMJVLSVSA-N. The full InChI is InChI=1S/C16H27N9O4.ClH/c1-9(2)4-12(15(27)19-8-13(26)29-3)23-16(28)14-10(6-20-24-17)5-11(22-14)7-21-25-18;/h9-12,14,22H,4-8H2,1-3H3,(H,19,27)(H,23,28);1H/t10-,11+,12-,14+;/m0./s1.
What are the key properties of methyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride?
methyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride has a molecular weight of 445.91 g/mol, XLogP of 1.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[(2R,3S,5R)-3,5-bis(azidomethyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetate;hydrochloride is sourced from PubChem (CID 73355507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).