4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide

C33H52N10O4 — CID 90191796

About 4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide

4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide (PubChem CID 90191796) has the molecular formula C33H52N10O4 and a molecular weight of 652.85 g/mol. Its IUPAC name is 4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide
• PubChem CID: 90191796
• Molecular Formula: C33H52N10O4
• Molecular Weight: 652.85 g/mol
• Exact Mass: 652.42
• IUPAC Name: 4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(CNN[C@@H](CCCCN)C(=O)C(=O)[C@@H](NN[C@@H](CCCNC(N)N)C(=O)C(=O)Cc2ccccc2)C(C)C)cc1
• InChI: InChI=1S/C33H52N10O4/c1-21(2)28(43-42-25(12-8-18-39-33(37)38)29(45)27(44)19-22-9-4-3-5-10-22)31(47)30(46)26(11-6-7-17-34)41-40-20-23-13-15-24(16-14-23)32(35)36/h3-5,9-10,13-16,21,25-26,28,33,39-43H,6-8,11-12,17-20,34,37-38H2,1-2H3,(H3,35,36)/t25-,26-,28-/m0/s1
• InChIKey: ZXTOUMLVOITAEB-NSVAZKTRSA-N
• XLogP: -0.36
• TPSA: 256.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.85
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

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': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide?

The IUPAC name of 4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide (CID 90191796) is 4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide.

What is the SMILES notation for 4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide?

The canonical SMILES for 4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CNN[C@@H](CCCCN)C(=O)C(=O)[C@@H](NN[C@@H](CCCNC(N)N)C(=O)C(=O)Cc2ccccc2)C(C)C)cc1.

What is the InChIKey of 4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide?

The InChIKey is ZXTOUMLVOITAEB-NSVAZKTRSA-N. The full InChI is InChI=1S/C33H52N10O4/c1-21(2)28(43-42-25(12-8-18-39-33(37)38)29(45)27(44)19-22-9-4-3-5-10-22)31(47)30(46)26(11-6-7-17-34)41-40-20-23-13-15-24(16-14-23)32(35)36/h3-5,9-10,13-16,21,25-26,28,33,39-43H,6-8,11-12,17-20,34,37-38H2,1-2H3,(H3,35,36)/t25-,26-,28-/m0/s1.

What are the key properties of 4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide?

4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide has a molecular weight of 652.85 g/mol, XLogP of -0.36, 25 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(5S,8S)-1-amino-8-[2-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]hydrazinyl]-9-methyl-6,7-dioxodecan-5-yl]hydrazinyl]methyl]benzenecarboximidamide is sourced from PubChem (CID 90191796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).