(2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide

C33H53N13O8S — CID 159300974

IUPAC(2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC/N=C(\N)NC1CC1)NC(=O)[C@@H]1CC(=O)N1.NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=S)NC(=O)[C@@H]1CC(=O)N1
InChIInChI=1S/C18H29N7O4.C15H24N6O4S/c19-15(27)13-4-2-8-25(13)17(29)11(24-16(28)12-9-14(26)23-12)3-1-7-21-18(20)22-10-5-6-10;16-12(23)10-4-2-6-21(10)14(25)8(3-1-5-18-15(17)26)20-13(24)9-7-11(22)19-9/h10-13H,1-9H2,(H2,19,27)(H,23,26)(H,24,28)(H3,20,21,22);8-10H,1-7H2,(H2,16,23)(H,19,22)(H,20,24)(H3,17,18,26)/t11-,12-,13-;8-,9-,10-/m00/s1
InChIKeyLBIFGNLOBXULCZ-VVIKPCEZSA-N
MW791.94 g/mol
LogP-4.87
Rot. Bonds17

About (2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 159300974) has the molecular formula C33H53N13O8S and a molecular weight of 791.94 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide
PubChem CID159300974
Molecular FormulaC33H53N13O8S
Molecular Weight791.94 g/mol
Exact Mass791.39
IUPAC Name(2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC/N=C(\N)NC1CC1)NC(=O)[C@@H]1CC(=O)N1.NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=S)NC(=O)[C@@H]1CC(=O)N1
InChIInChI=1S/C18H29N7O4.C15H24N6O4S/c19-15(27)13-4-2-8-25(13)17(29)11(24-16(28)12-9-14(26)23-12)3-1-7-21-18(20)22-10-5-6-10;16-12(23)10-4-2-6-21(10)14(25)8(3-1-5-18-15(17)26)20-13(24)9-7-11(22)19-9/h10-13H,1-9H2,(H2,19,27)(H,23,26)(H,24,28)(H3,20,21,22);8-10H,1-7H2,(H2,16,23)(H,19,22)(H,20,24)(H3,17,18,26)/t11-,12-,13-;8-,9-,10-/m00/s1
InChIKeyLBIFGNLOBXULCZ-VVIKPCEZSA-N
XLogP-4.87
TPSA331.66 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.94
LogP ≤ 5-4.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide
CID 58843276
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide
CID 22846155
(4S)-5-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoate
CID 7408204
N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide
CID 54241739
N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide
CID 70109005
(2S)-N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-methyl-1-oxohexan-2-yl]-6-oxopiperidine-2-carboxamide
CID 10384280
2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 12833056
N-[1-(2-carbamoylpyrrolidin-1-yl)-4-(1,2-dihydroimidazol-3-yl)-1-oxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 69257405
CID 137332077
CID 137332077
(2R)-1-[(2R)-3-[[(3R)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyldisulfanyl]-2-[(4-oxoazetidine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 58843271
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 10482776
5-amino-2-[[1-[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18233261

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide (CID 159300974) is (2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC/N=C(\N)NC1CC1)NC(=O)[C@@H]1CC(=O)N1.NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=S)NC(=O)[C@@H]1CC(=O)N1.
What is the InChIKey of (2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LBIFGNLOBXULCZ-VVIKPCEZSA-N. The full InChI is InChI=1S/C18H29N7O4.C15H24N6O4S/c19-15(27)13-4-2-8-25(13)17(29)11(24-16(28)12-9-14(26)23-12)3-1-7-21-18(20)22-10-5-6-10;16-12(23)10-4-2-6-21(10)14(25)8(3-1-5-18-15(17)26)20-13(24)9-7-11(22)19-9/h10-13H,1-9H2,(H2,19,27)(H,23,26)(H,24,28)(H3,20,21,22);8-10H,1-7H2,(H2,16,23)(H,19,22)(H,20,24)(H3,17,18,26)/t11-,12-,13-;8-,9-,10-/m00/s1.
What are the key properties of (2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 791.94 g/mol, XLogP of -4.87, 17 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-5-[[amino-(cyclopropylamino)methylidene]amino]-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-5-(carbamothioylamino)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159300974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).