(2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide

C45H75N9O9 — CID 58528502

About (2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide

(2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide (PubChem CID 58528502) has the molecular formula C45H75N9O9 and a molecular weight of 886.15 g/mol. Its IUPAC name is (2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide
• PubChem CID: 58528502
• Molecular Formula: C45H75N9O9
• Molecular Weight: 886.15 g/mol
• Exact Mass: 885.57
• IUPAC Name: (2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide
• SMILES: CC(C)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCC(N)=O)NC(=O)C(C)C)Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C45H75N9O9/c1-26(2)20-31(41(48)60)24-39(58)36(21-27(3)4)54-43(62)30(10-7-8-18-46)23-37(56)34(11-9-19-51-45(49)50)53-44(63)32(22-29-12-14-33(55)15-13-29)25-38(57)35(16-17-40(47)59)52-42(61)28(5)6/h12-15,26-28,30-32,34-36,55H,7-11,16-25,46H2,1-6H3,(H2,47,59)(H2,48,60)(H,52,61)(H,53,63)(H,54,62)(H4,49,50,51)/t30-,31-,32-,34+,35+,36+/m1/s1
• InChIKey: CUSRXAPNDHAGQB-NAGCLYLCSA-N
• XLogP: 1.80
• TPSA: 335.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.15
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	9
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 (2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide?

The IUPAC name of (2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide (CID 58528502) is (2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide.

What is the SMILES notation for (2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide?

The canonical SMILES for (2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide is CC(C)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCC(N)=O)NC(=O)C(C)C)Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide?

The InChIKey is CUSRXAPNDHAGQB-NAGCLYLCSA-N. The full InChI is InChI=1S/C45H75N9O9/c1-26(2)20-31(41(48)60)24-39(58)36(21-27(3)4)54-43(62)30(10-7-8-18-46)23-37(56)34(11-9-19-51-45(49)50)53-44(63)32(22-29-12-14-33(55)15-13-29)25-38(57)35(16-17-40(47)59)52-42(61)28(5)6/h12-15,26-28,30-32,34-36,55H,7-11,16-25,46H2,1-6H3,(H2,47,59)(H2,48,60)(H,52,61)(H,53,63)(H,54,62)(H4,49,50,51)/t30-,31-,32-,34+,35+,36+/m1/s1.

What are the key properties of (2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide?

(2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide has a molecular weight of 886.15 g/mol, XLogP of 1.80, 33 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropanoylamino)-4-oxooctanediamide is sourced from PubChem (CID 58528502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).