(2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

C40H68N8O12S4 — CID 160523202

IUPAC(2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)CCCCCCC(=O)N[C@@H](CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(N)=O.C[C@H](CSSC[C@H](C)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C27H47N7O7S2.C13H21NO5S2/c1-17(25(39)34-14-8-10-21(34)26(40)41)15-42-43-16-20(24(28)38)33-23(37)12-6-4-3-5-11-22(36)19(32-18(2)35)9-7-13-31-27(29)30;1-8(6-20-21-7-9(2)12(16)17)11(15)14-5-3-4-10(14)13(18)19/h17,19-21H,3-16H2,1-2H3,(H2,28,38)(H,32,35)(H,33,37)(H,40,41)(H4,29,30,31);8-10H,3-7H2,1-2H3,(H,16,17)(H,18,19)/t17-,19+,20+,21+;8-,9+,10+/m11/s1
InChIKeyQUNYOKBUKLQWPV-OFHXWGCWSA-N
MW981.30 g/mol
LogP2.32
Rot. Bonds30

About (2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 160523202) has the molecular formula C40H68N8O12S4 and a molecular weight of 981.30 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID160523202
Molecular FormulaC40H68N8O12S4
Molecular Weight981.30 g/mol
Exact Mass980.38
IUPAC Name(2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)CCCCCCC(=O)N[C@@H](CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(N)=O.C[C@H](CSSC[C@H](C)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C27H47N7O7S2.C13H21NO5S2/c1-17(25(39)34-14-8-10-21(34)26(40)41)15-42-43-16-20(24(28)38)33-23(37)12-6-4-3-5-11-22(36)19(32-18(2)35)9-7-13-31-27(29)30;1-8(6-20-21-7-9(2)12(16)17)11(15)14-5-3-4-10(14)13(18)19/h17,19-21H,3-16H2,1-2H3,(H2,28,38)(H,32,35)(H,33,37)(H,40,41)(H4,29,30,31);8-10H,3-7H2,1-2H3,(H,16,17)(H,18,19)/t17-,19+,20+,21+;8-,9+,10+/m11/s1
InChIKeyQUNYOKBUKLQWPV-OFHXWGCWSA-N
XLogP2.32
TPSA335.28 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.30
LogP ≤ 52.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18235401
(2R)-1-[(2S,5S)-5-[[(5S)-5-[[11-[(2-aminooxyacetyl)amino]-4-oxoundecanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-6-carboxy-2-(hydroxymethyl)-4-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 163937457
1-[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 133113209
(2R)-1-[(2S)-3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11562691
1-[3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 88749592
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18240932
1-[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18233070
(2S)-2-[[(2S)-1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 173100088
1-[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 19999152
1-[4-amino-2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18485195
(3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid
CID 173312527
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 70512907

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (CID 160523202) is (2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)CCCCCCC(=O)N[C@@H](CSSC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(N)=O.C[C@H](CSSC[C@H](C)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QUNYOKBUKLQWPV-OFHXWGCWSA-N. The full InChI is InChI=1S/C27H47N7O7S2.C13H21NO5S2/c1-17(25(39)34-14-8-10-21(34)26(40)41)15-42-43-16-20(24(28)38)33-23(37)12-6-4-3-5-11-22(36)19(32-18(2)35)9-7-13-31-27(29)30;1-8(6-20-21-7-9(2)12(16)17)11(15)14-5-3-4-10(14)13(18)19/h17,19-21H,3-16H2,1-2H3,(H2,28,38)(H,32,35)(H,33,37)(H,40,41)(H4,29,30,31);8-10H,3-7H2,1-2H3,(H,16,17)(H,18,19)/t17-,19+,20+,21+;8-,9+,10+/m11/s1.
What are the key properties of (2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 981.30 g/mol, XLogP of 2.32, 30 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-[[(2R)-2-[[(9S)-9-acetamido-12-(diaminomethylideneamino)-8-oxododecanoyl]amino]-3-amino-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-3-[[(2R)-2-carboxypropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160523202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).