(1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide

C43H69N11O9S — CID 10677236

About (1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide

(1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 10677236) has the molecular formula C43H69N11O9S and a molecular weight of 916.16 g/mol. Its IUPAC name is (1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 10677236
• Molecular Formula: C43H69N11O9S
• Molecular Weight: 916.16 g/mol
• Exact Mass: 915.50
• IUPAC Name: (1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide
• SMILES: CSCC[C@H](NC(=O)[C@@H]1c2ccccc2CN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C43H69N11O9S/c1-24(2)20-32(36(44)57)52-40(61)34(23-55)53-37(58)25(3)48-38(59)30(17-19-64-5)50-41(62)35-29-15-10-9-14-28(29)22-54(35)42(63)31(16-11-18-47-43(45)46)51-39(60)33(49-26(4)56)21-27-12-7-6-8-13-27/h9-10,14-15,24-25,27,30-35,55H,6-8,11-13,16-23H2,1-5H3,(H2,44,57)(H,48,59)(H,49,56)(H,50,62)(H,51,60)(H,52,61)(H,53,58)(H4,45,46,47)/t25-,30-,31-,32-,33-,34-,35-/m0/s1
• InChIKey: IHDITXOBJBVIIY-PTQLHCGHSA-N
• XLogP: -0.68
• TPSA: 322.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.16
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide?

The IUPAC name of (1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide (CID 10677236) is (1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide.

What is the SMILES notation for (1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide?

The canonical SMILES for (1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide is CSCC[C@H](NC(=O)[C@@H]1c2ccccc2CN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of (1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide?

The InChIKey is IHDITXOBJBVIIY-PTQLHCGHSA-N. The full InChI is InChI=1S/C43H69N11O9S/c1-24(2)20-32(36(44)57)52-40(61)34(23-55)53-37(58)25(3)48-38(59)30(17-19-64-5)50-41(62)35-29-15-10-9-14-28(29)22-54(35)42(63)31(16-11-18-47-43(45)46)51-39(60)33(49-26(4)56)21-27-12-7-6-8-13-27/h9-10,14-15,24-25,27,30-35,55H,6-8,11-13,16-23H2,1-5H3,(H2,44,57)(H,48,59)(H,49,56)(H,50,62)(H,51,60)(H,52,61)(H,53,58)(H4,45,46,47)/t25-,30-,31-,32-,33-,34-,35-/m0/s1.

What are the key properties of (1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide?

(1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 916.16 g/mol, XLogP of -0.68, 25 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 10677236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).