(2R,3R)-N-[(2S)-1-[[(1S)-2-[[(2S)-3-amino-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N-methyl-2-[(3-methylphenyl)methyl]nonanamide

C42H68N6O8 — CID 167027676

About (2R,3R)-N-[(2S)-1-[[(1S)-2-[[(2S)-3-amino-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N-methyl-2-[(3-methylphenyl)methyl]nonanamide

(2R,3R)-N-[(2S)-1-[[(1S)-2-[[(2S)-3-amino-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N-methyl-2-[(3-methylphenyl)methyl]nonanamide (PubChem CID 167027676) has the molecular formula C42H68N6O8 and a molecular weight of 785.04 g/mol. Its IUPAC name is (2R,3R)-N-[(2S)-1-[[(1S)-2-[[(2S)-3-amino-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N-methyl-2-[(3-methylphenyl)methyl]nonanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[(2S)-1-[[(1S)-2-[[(2S)-3-amino-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N-methyl-2-[(3-methylphenyl)methyl]nonanamide
• PubChem CID: 167027676
• Molecular Formula: C42H68N6O8
• Molecular Weight: 785.04 g/mol
• Exact Mass: 784.51
• IUPAC Name: (2R,3R)-N-[(2S)-1-[[(1S)-2-[[(2S)-3-amino-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N-methyl-2-[(3-methylphenyl)methyl]nonanamide
• SMILES: CCCCCC[C@@H](O)[C@@H](Cc1cccc(C)c1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@H](C(=O)NC1CC1=O)[C@H](C)O)C1CCCCC1
• InChI: InChI=1S/C42H68N6O8/c1-7-8-9-13-19-34(50)30(22-28-16-14-15-26(4)21-28)42(56)48(6)33(20-25(2)3)39(53)47-37(29-17-11-10-12-18-29)41(55)45-32(24-43)38(52)46-36(27(5)49)40(54)44-31-23-35(31)51/h14-16,21,25,27,29-34,36-37,49-50H,7-13,17-20,22-24,43H2,1-6H3,(H,44,54)(H,45,55)(H,46,52)(H,47,53)/t27-,30+,31?,32-,33-,34+,36-,37-/m0/s1
• InChIKey: SKBWJOOHNKTFNR-DTNMUQIISA-N
• XLogP: 2.19
• TPSA: 220.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.04
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(2S)-1-[[(1S)-2-[[(2S)-3-amino-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N-methyl-2-[(3-methylphenyl)methyl]nonanamide?

The IUPAC name of (2R,3R)-N-[(2S)-1-[[(1S)-2-[[(2S)-3-amino-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N-methyl-2-[(3-methylphenyl)methyl]nonanamide (CID 167027676) is (2R,3R)-N-[(2S)-1-[[(1S)-2-[[(2S)-3-amino-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N-methyl-2-[(3-methylphenyl)methyl]nonanamide.

What is the SMILES notation for (2R,3R)-N-[(2S)-1-[[(1S)-2-[[(2S)-3-amino-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N-methyl-2-[(3-methylphenyl)methyl]nonanamide?

The canonical SMILES for (2R,3R)-N-[(2S)-1-[[(1S)-2-[[(2S)-3-amino-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N-methyl-2-[(3-methylphenyl)methyl]nonanamide is CCCCCC[C@@H](O)[C@@H](Cc1cccc(C)c1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@H](C(=O)NC1CC1=O)[C@H](C)O)C1CCCCC1.

What is the InChIKey of (2R,3R)-N-[(2S)-1-[[(1S)-2-[[(2S)-3-amino-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N-methyl-2-[(3-methylphenyl)methyl]nonanamide?

The InChIKey is SKBWJOOHNKTFNR-DTNMUQIISA-N. The full InChI is InChI=1S/C42H68N6O8/c1-7-8-9-13-19-34(50)30(22-28-16-14-15-26(4)21-28)42(56)48(6)33(20-25(2)3)39(53)47-37(29-17-11-10-12-18-29)41(55)45-32(24-43)38(52)46-36(27(5)49)40(54)44-31-23-35(31)51/h14-16,21,25,27,29-34,36-37,49-50H,7-13,17-20,22-24,43H2,1-6H3,(H,44,54)(H,45,55)(H,46,52)(H,47,53)/t27-,30+,31?,32-,33-,34+,36-,37-/m0/s1.

What are the key properties of (2R,3R)-N-[(2S)-1-[[(1S)-2-[[(2S)-3-amino-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N-methyl-2-[(3-methylphenyl)methyl]nonanamide?

(2R,3R)-N-[(2S)-1-[[(1S)-2-[[(2S)-3-amino-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N-methyl-2-[(3-methylphenyl)methyl]nonanamide has a molecular weight of 785.04 g/mol, XLogP of 2.19, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(2S)-1-[[(1S)-2-[[(2S)-3-amino-1-[[(2S,3S)-3-hydroxy-1-oxo-1-[(2-oxocyclopropyl)amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-N-methyl-2-[(3-methylphenyl)methyl]nonanamide is sourced from PubChem (CID 167027676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).