(2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid)

C59H98N10O30 — CID 167684528

IUPAC(2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid)
SMILESC.C.C.CCC(=O)NCC(=O)CCC(=O)NCC(=O)C[C@@H](COC(=O)NCCC(=O)OC)C(=O)O.CCC(=O)NCC(=O)CCC(=O)NCC(=O)C[C@@H](COC(=O)NCCC(=O)OC)C(=O)O.COC(=O)CCNC(=O)OC[C@H](CC(=O)CNC(=O)CCC(=O)CNC(=O)CN)C(=O)O
InChIInChI=1S/2C19H29N3O10.C18H28N4O10.3CH4/c2*1-3-15(25)21-9-13(23)4-5-16(26)22-10-14(24)8-12(18(28)29)11-32-19(30)20-7-6-17(27)31-2;1-31-16(27)4-5-20-18(30)32-10-11(17(28)29)6-13(24)9-21-14(25)3-2-12(23)8-22-15(26)7-19;;;/h2*12H,3-11H2,1-2H3,(H,20,30)(H,21,25)(H,22,26)(H,28,29);11H,2-10,19H2,1H3,(H,20,30)(H,21,25)(H,22,26)(H,28,29);3*1H4/t2*12-;11-;;;/m000.../s1
InChIKeyWAFHKWJMYBBYAR-OTOIAUNNSA-N
MW1427.47 g/mol
LogP-2.76
Rot. Bonds48

About (2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid)

(2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid) (PubChem CID 167684528) has the molecular formula C59H98N10O30 and a molecular weight of 1427.47 g/mol. Its IUPAC name is (2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid).

Molecular Properties

Compound Name(2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid)
PubChem CID167684528
Molecular FormulaC59H98N10O30
Molecular Weight1427.47 g/mol
Exact Mass1426.65
IUPAC Name(2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid)
SMILESC.C.C.CCC(=O)NCC(=O)CCC(=O)NCC(=O)C[C@@H](COC(=O)NCCC(=O)OC)C(=O)O.CCC(=O)NCC(=O)CCC(=O)NCC(=O)C[C@@H](COC(=O)NCCC(=O)OC)C(=O)O.COC(=O)CCNC(=O)OC[C@H](CC(=O)CNC(=O)CCC(=O)CNC(=O)CN)C(=O)O
InChIInChI=1S/2C19H29N3O10.C18H28N4O10.3CH4/c2*1-3-15(25)21-9-13(23)4-5-16(26)22-10-14(24)8-12(18(28)29)11-32-19(30)20-7-6-17(27)31-2;1-31-16(27)4-5-20-18(30)32-10-11(17(28)29)6-13(24)9-21-14(25)3-2-12(23)8-22-15(26)7-19;;;/h2*12H,3-11H2,1-2H3,(H,20,30)(H,21,25)(H,22,26)(H,28,29);11H,2-10,19H2,1H3,(H,20,30)(H,21,25)(H,22,26)(H,28,29);3*1H4/t2*12-;11-;;;/m000.../s1
InChIKeyWAFHKWJMYBBYAR-OTOIAUNNSA-N
XLogP-2.76
TPSA608.83 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds48
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001427.47
LogP ≤ 5-2.76
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid) with MolForge

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Related Compounds

methyl 3-[(2-aminoacetyl)amino]propanoate
CID 60672581
methyl 6-[(5-amino-4-oxopentanoyl)amino]-5-oxohexanoate
CID 157367237
methyl 2-[[5-[[5-[4-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]-3-oxobutyl]-9-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-5-[4-[[5-[(2-methoxy-2-oxoethyl)-[2-(propanoylamino)acetyl]amino]-4-oxopentanoyl]amino]-3-oxobutyl]-2,8-dioxononyl]amino]-2,5-dioxopentyl]-[2-(propanoylamino)acetyl]amino]acetate
CID 158561658
methyl 2-[3-(ethoxycarbonylamino)propanoylamino]acetate
CID 71941881
methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride
CID 157215876
methyl 2-[[2-[[5-[[2-[[5-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-[5-[[2,8-dioxo-5,5-bis[3-oxo-4-(propanoylamino)butyl]-9-(propanoylamino)nonyl]amino]-2,5-dioxopentyl]amino]acetate;tris(methyl 2-[[2-[[5-[[2-[(2-aminoacetyl)amino]acetyl]-(2-methoxy-2-oxoethyl)amino]-4-oxopentanoyl]amino]acetyl]-(2-oxoethyl)amino]acetate)
CID 160947987
methyl 2-[(2-aminoacetyl)amino]acetate;hydrochloride
CID 13029724
methyl 3-[[2-(butanoylamino)acetyl]amino]propanoate
CID 60521395
methyl 3-[2-(aminomethyl)butanoylamino]propanoate
CID 65228741
methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate
CID 81087612
methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate
CID 170452403
methyl 6-(methoxycarbonylamino)-4-oxohexanoate
CID 58422080

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid)?
The IUPAC name of (2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid) (CID 167684528) is (2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid).
What is the SMILES notation for (2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid)?
The canonical SMILES for (2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid) is C.C.C.CCC(=O)NCC(=O)CCC(=O)NCC(=O)C[C@@H](COC(=O)NCCC(=O)OC)C(=O)O.CCC(=O)NCC(=O)CCC(=O)NCC(=O)C[C@@H](COC(=O)NCCC(=O)OC)C(=O)O.COC(=O)CCNC(=O)OC[C@H](CC(=O)CNC(=O)CCC(=O)CNC(=O)CN)C(=O)O.
What is the InChIKey of (2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid)?
The InChIKey is WAFHKWJMYBBYAR-OTOIAUNNSA-N. The full InChI is InChI=1S/2C19H29N3O10.C18H28N4O10.3CH4/c2*1-3-15(25)21-9-13(23)4-5-16(26)22-10-14(24)8-12(18(28)29)11-32-19(30)20-7-6-17(27)31-2;1-31-16(27)4-5-20-18(30)32-10-11(17(28)29)6-13(24)9-21-14(25)3-2-12(23)8-22-15(26)7-19;;;/h2*12H,3-11H2,1-2H3,(H,20,30)(H,21,25)(H,22,26)(H,28,29);11H,2-10,19H2,1H3,(H,20,30)(H,21,25)(H,22,26)(H,28,29);3*1H4/t2*12-;11-;;;/m000.../s1.
What are the key properties of (2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid)?
(2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid) has a molecular weight of 1427.47 g/mol, XLogP of -2.76, 48 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[5-[(2-aminoacetyl)amino]-4-oxopentanoyl]amino]-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxopentanoic acid;methane;bis((2S)-2-[(3-methoxy-3-oxopropyl)carbamoyloxymethyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]pentanoic acid) is sourced from PubChem (CID 167684528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).