(2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

C40H58IN5O6 — CID 90092565

About (2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

(2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (PubChem CID 90092565) has the molecular formula C40H58IN5O6 and a molecular weight of 831.84 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• PubChem CID: 90092565
• Molecular Formula: C40H58IN5O6
• Molecular Weight: 831.84 g/mol
• Exact Mass: 831.34
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@H](C)CI
• InChI: InChI=1S/C40H58IN5O6/c1-27(2)22-33(37(48)29(5)25-41)43-40(51)35(24-31-14-10-7-11-15-31)45-39(50)34(23-28(3)4)44-38(49)32(17-16-30-12-8-6-9-13-30)42-36(47)26-46-18-20-52-21-19-46/h6-15,27-29,32-35H,16-26H2,1-5H3,(H,42,47)(H,43,51)(H,44,49)(H,45,50)/t29-,32+,33+,34+,35+/m1/s1
• InChIKey: RVOXQJRQRVUKAR-QDALIAGFSA-N
• XLogP: 3.87
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	831.84
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (CID 90092565) is (2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@H](C)CI.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The InChIKey is RVOXQJRQRVUKAR-QDALIAGFSA-N. The full InChI is InChI=1S/C40H58IN5O6/c1-27(2)22-33(37(48)29(5)25-41)43-40(51)35(24-31-14-10-7-11-15-31)45-39(50)34(23-28(3)4)44-38(49)32(17-16-30-12-8-6-9-13-30)42-36(47)26-46-18-20-52-21-19-46/h6-15,27-29,32-35H,16-26H2,1-5H3,(H,42,47)(H,43,51)(H,44,49)(H,45,50)/t29-,32+,33+,34+,35+/m1/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

(2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide has a molecular weight of 831.84 g/mol, XLogP of 3.87, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 90092565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).