(2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide

C22H43N11O7 — CID 118154796

About (2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide

(2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide (PubChem CID 118154796) has the molecular formula C22H43N11O7 and a molecular weight of 573.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide
• PubChem CID: 118154796
• Molecular Formula: C22H43N11O7
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.33
• IUPAC Name: (2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(N)N)C(=O)NCC(=O)C(=O)CNC(=O)CNNCC(=O)C(=O)CNN
• InChI: InChI=1S/C22H43N11O7/c1-12(2)6-14(33-20(39)13(23)4-3-5-27-22(24)25)21(40)29-8-16(35)15(34)7-28-19(38)11-32-31-10-18(37)17(36)9-30-26/h12-14,22,27,30-32H,3-11,23-26H2,1-2H3,(H,28,38)(H,29,40)(H,33,39)/t13-,14-/m0/s1
• InChIKey: KXZRENLVHGNHCT-KBPBESRZSA-N
• XLogP: -6.52
• TPSA: 307.78 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	-6.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide (CID 118154796) is (2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(N)N)C(=O)NCC(=O)C(=O)CNC(=O)CNNCC(=O)C(=O)CNN.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide?

The InChIKey is KXZRENLVHGNHCT-KBPBESRZSA-N. The full InChI is InChI=1S/C22H43N11O7/c1-12(2)6-14(33-20(39)13(23)4-3-5-27-22(24)25)21(40)29-8-16(35)15(34)7-28-19(38)11-32-31-10-18(37)17(36)9-30-26/h12-14,22,27,30-32H,3-11,23-26H2,1-2H3,(H,28,38)(H,29,40)(H,33,39)/t13-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide has a molecular weight of 573.66 g/mol, XLogP of -6.52, 23 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide is sourced from PubChem (CID 118154796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).