(2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide

C33H52Cl2N12O4 — CID 90191750

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide (PubChem CID 90191750) has the molecular formula C33H52Cl2N12O4 and a molecular weight of 751.77 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide
• PubChem CID: 90191750
• Molecular Formula: C33H52Cl2N12O4
• Molecular Weight: 751.77 g/mol
• Exact Mass: 750.36
• IUPAC Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCNC(N)N)NN[C@H](C(=O)N[C@@H](CCCNC(N)N)C(=O)C(=O)Cc2ccc(Cl)c(Cl)c2)C(C)C)cc1
• InChI: InChI=1S/C33H52Cl2N12O4/c1-18(2)27(47-46-25(6-4-14-43-33(40)41)30(50)44-17-19-7-10-21(11-8-19)29(36)37)31(51)45-24(5-3-13-42-32(38)39)28(49)26(48)16-20-9-12-22(34)23(35)15-20/h7-12,15,18,24-25,27,32-33,42-43,46-47H,3-6,13-14,16-17,38-41H2,1-2H3,(H3,36,37)(H,44,50)(H,45,51)/t24-,25-,27-/m0/s1
• InChIKey: UYHWAESGOLOANP-KLJDGLGGSA-N
• XLogP: -0.61
• TPSA: 294.41 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.77
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	12
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 (2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide?

The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide (CID 90191750) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide.

What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide?

The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCNC(N)N)NN[C@H](C(=O)N[C@@H](CCCNC(N)N)C(=O)C(=O)Cc2ccc(Cl)c(Cl)c2)C(C)C)cc1.

What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide?

The InChIKey is UYHWAESGOLOANP-KLJDGLGGSA-N. The full InChI is InChI=1S/C33H52Cl2N12O4/c1-18(2)27(47-46-25(6-4-14-43-33(40)41)30(50)44-17-19-7-10-21(11-8-19)29(36)37)31(51)45-24(5-3-13-42-32(38)39)28(49)26(48)16-20-9-12-22(34)23(35)15-20/h7-12,15,18,24-25,27,32-33,42-43,46-47H,3-6,13-14,16-17,38-41H2,1-2H3,(H3,36,37)(H,44,50)(H,45,51)/t24-,25-,27-/m0/s1.

What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide?

(2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide has a molecular weight of 751.77 g/mol, XLogP of -0.61, 24 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-5-(diaminomethylamino)-2-[2-[(2S)-1-[[(4S)-7-(diaminomethylamino)-1-(3,4-dichlorophenyl)-2,3-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hydrazinyl]pentanamide is sourced from PubChem (CID 90191750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).