(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C27H40N10O4S — CID 71722448

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NS(=O)(=O)Cc2ccc(/C(N)=N/[H])cc2)C(C)C)cc1
InChIInChI=1S/C27H40N10O4S/c1-16(2)22(37-42(40,41)15-18-7-11-20(12-8-18)24(30)31)26(39)36-21(4-3-13-34-27(32)33)25(38)35-14-17-5-9-19(10-6-17)23(28)29/h5-12,16,21-22,37H,3-4,13-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,35,38)(H,36,39)(H4,32,33,34)/t21-,22-/m0/s1
InChIKeyPRSVXIFOXDFBKT-VXKWHMMOSA-N
MW600.75 g/mol
LogP-0.45
Rot. Bonds16

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 71722448) has the molecular formula C27H40N10O4S and a molecular weight of 600.75 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID71722448
Molecular FormulaC27H40N10O4S
Molecular Weight600.75 g/mol
Exact Mass600.30
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NS(=O)(=O)Cc2ccc(/C(N)=N/[H])cc2)C(C)C)cc1
InChIInChI=1S/C27H40N10O4S/c1-16(2)22(37-42(40,41)15-18-7-11-20(12-8-18)24(30)31)26(39)36-21(4-3-13-34-27(32)33)25(38)35-14-17-5-9-19(10-6-17)23(28)29/h5-12,16,21-22,37H,3-4,13-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,35,38)(H,36,39)(H4,32,33,34)/t21-,22-/m0/s1
InChIKeyPRSVXIFOXDFBKT-VXKWHMMOSA-N
XLogP-0.45
TPSA268.51 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 5-0.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 71722448) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NS(=O)(=O)Cc2ccc(/C(N)=N/[H])cc2)C(C)C)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is PRSVXIFOXDFBKT-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H40N10O4S/c1-16(2)22(37-42(40,41)15-18-7-11-20(12-8-18)24(30)31)26(39)36-21(4-3-13-34-27(32)33)25(38)35-14-17-5-9-19(10-6-17)23(28)29/h5-12,16,21-22,37H,3-4,13-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,35,38)(H,36,39)(H4,32,33,34)/t21-,22-/m0/s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 600.75 g/mol, XLogP of -0.45, 16 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[(4-carbamimidoylphenyl)methylsulfonylamino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 71722448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).