(2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide

C22H39N5O5 — CID 143361213

About (2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143361213) has the molecular formula C22H39N5O5 and a molecular weight of 453.58 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143361213
• Molecular Formula: C22H39N5O5
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.30
• IUPAC Name: (2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(N)O)C(C)(C)C
• InChI: InChI=1S/C22H39N5O5/c1-6-8-10-14(16(28)19(30)24-12-7-2)25-18(29)15-11-9-13-27(15)20(31)17(22(3,4)5)26-21(23)32/h7,14-15,17,21,26,32H,2,6,8-13,23H2,1,3-5H3,(H,24,30)(H,25,29)/t14?,15-,17+,21?/m0/s1
• InChIKey: XXCQLSIODZJHAC-HQNGXFHWSA-N
• XLogP: -0.24
• TPSA: 153.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide (CID 143361213) is (2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(N)O)C(C)(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is XXCQLSIODZJHAC-HQNGXFHWSA-N. The full InChI is InChI=1S/C22H39N5O5/c1-6-8-10-14(16(28)19(30)24-12-7-2)25-18(29)15-11-9-13-27(15)20(31)17(22(3,4)5)26-21(23)32/h7,14-15,17,21,26,32H,2,6,8-13,23H2,1,3-5H3,(H,24,30)(H,25,29)/t14?,15-,17+,21?/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 453.58 g/mol, XLogP of -0.24, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[amino(hydroxy)methyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143361213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).