(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide

C18H31N7O4 — CID 22846155

IUPAC(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide
SMILESCC1(C)CC(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C18H31N7O4/c1-18(2)9-12(26)24-13(18)15(28)23-10(5-3-7-22-17(20)21)16(29)25-8-4-6-11(25)14(19)27/h10-11,13H,3-9H2,1-2H3,(H2,19,27)(H,23,28)(H,24,26)(H4,20,21,22)/t10-,11-,13+/m0/s1
InChIKeyNMHVBVGPKBTIKJ-GMXVVIOVSA-N
MW409.49 g/mol
LogP-2.08
Rot. Bonds8

About (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 22846155) has the molecular formula C18H31N7O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide
PubChem CID22846155
Molecular FormulaC18H31N7O4
Molecular Weight409.49 g/mol
Exact Mass409.24
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide
SMILESCC1(C)CC(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C18H31N7O4/c1-18(2)9-12(26)24-13(18)15(28)23-10(5-3-7-22-17(20)21)16(29)25-8-4-6-11(25)14(19)27/h10-11,13H,3-9H2,1-2H3,(H2,19,27)(H,23,28)(H,24,26)(H4,20,21,22)/t10-,11-,13+/m0/s1
InChIKeyNMHVBVGPKBTIKJ-GMXVVIOVSA-N
XLogP-2.08
TPSA186.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 5-2.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(2S)-2-[[(2S)-1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 173100088
(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
1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
CID 84951908
2-[[1-[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18233260
5-amino-2-[[1-[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18233261
2-[[1-[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18235248
2-[[1-[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18485422
(3S)-3-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-methyl-4-oxohexanoic acid
CID 173312527
2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 12833056
(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
(2S)-1-[(2R)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxamide
CID 58843276
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131726098

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide (CID 22846155) is (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide is CC1(C)CC(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is NMHVBVGPKBTIKJ-GMXVVIOVSA-N. The full InChI is InChI=1S/C18H31N7O4/c1-18(2)9-12(26)24-13(18)15(28)23-10(5-3-7-22-17(20)21)16(29)25-8-4-6-11(25)14(19)27/h10-11,13H,3-9H2,1-2H3,(H2,19,27)(H,23,28)(H,24,26)(H4,20,21,22)/t10-,11-,13+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 409.49 g/mol, XLogP of -2.08, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,3-dimethyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 22846155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).