methyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate

C24H40N6O8S2 — CID 11039686

IUPACmethyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCOC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)OC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N
InChIInChI=1S/C24H40N6O8S2/c1-13(25)21(33)29-9-5-7-17(29)19(31)27-15(23(35)37-3)11-39-40-12-16(24(36)38-4)28-20(32)18-8-6-10-30(18)22(34)14(2)26/h13-18H,5-12,25-26H2,1-4H3,(H,27,31)(H,28,32)/t13-,14-,15-,16-,17-,18-/m0/s1
InChIKeyQRXPFRIAYSUHBV-QQCJEOGWSA-N
MW604.75 g/mol
LogP-1.64
Rot. Bonds13

About methyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate

methyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate (PubChem CID 11039686) has the molecular formula C24H40N6O8S2 and a molecular weight of 604.75 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
PubChem CID11039686
Molecular FormulaC24H40N6O8S2
Molecular Weight604.75 g/mol
Exact Mass604.23
IUPAC Namemethyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCOC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)OC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N
InChIInChI=1S/C24H40N6O8S2/c1-13(25)21(33)29-9-5-7-17(29)19(31)27-15(23(35)37-3)11-39-40-12-16(24(36)38-4)28-20(32)18-8-6-10-30(18)22(34)14(2)26/h13-18H,5-12,25-26H2,1-4H3,(H,27,31)(H,28,32)/t13-,14-,15-,16-,17-,18-/m0/s1
InChIKeyQRXPFRIAYSUHBV-QQCJEOGWSA-N
XLogP-1.64
TPSA203.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 53496041
(2S)-1-[(2R)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71419442
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238442
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18238373
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
2-[[5-amino-2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238263
(2S)-2-[[(2S)-1-[3-[(2-amino-2-carboxyethyl)disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 54461429
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18238234
(2S)-1-[(2S)-2-aminopropanoyl]-N-cyclopentylpyrrolidine-2-carboxamide
CID 54355584
1-[(2R)-2-aminopropanoyl]-N-cyclopropylpyrrolidine-2-carboxamide;hydrochloride
CID 119291892
bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde
CID 174387198

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate (CID 11039686) is methyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate is COC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)OC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N.
What is the InChIKey of methyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is QRXPFRIAYSUHBV-QQCJEOGWSA-N. The full InChI is InChI=1S/C24H40N6O8S2/c1-13(25)21(33)29-9-5-7-17(29)19(31)27-15(23(35)37-3)11-39-40-12-16(24(36)38-4)28-20(32)18-8-6-10-30(18)22(34)14(2)26/h13-18H,5-12,25-26H2,1-4H3,(H,27,31)(H,28,32)/t13-,14-,15-,16-,17-,18-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
methyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 604.75 g/mol, XLogP of -1.64, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 11039686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).