(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide

C41H56ClN7O8 — CID 118074966

About (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 118074966) has the molecular formula C41H56ClN7O8 and a molecular weight of 810.39 g/mol. Its IUPAC name is (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 118074966
• Molecular Formula: C41H56ClN7O8
• Molecular Weight: 810.39 g/mol
• Exact Mass: 809.39
• IUPAC Name: (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)C(NC(=O)[C@@H](Nc1nc2cc(OC)ccc2o1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1
• InChI: InChI=1S/C41H56ClN7O8/c1-6-10-28(34(50)38(53)44-25-14-15-25)45-36(51)30-20-27(56-32-18-13-24(42)21-43-32)22-49(30)39(54)35(41(2,3)4)48-37(52)33(23-11-8-7-9-12-23)47-40-46-29-19-26(55-5)16-17-31(29)57-40/h13,16-19,21,23,25,27-28,30,33-35,50H,6-12,14-15,20,22H2,1-5H3,(H,44,53)(H,45,51)(H,46,47)(H,48,52)/t27-,28+,30+,33+,34?,35?/m1/s1
• InChIKey: BIGNXRSAHNYNCW-DYDRMTAOSA-N
• XLogP: 4.75
• TPSA: 197.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.39
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 118074966) is (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)C(NC(=O)[C@@H](Nc1nc2cc(OC)ccc2o1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.

What is the InChIKey of (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is BIGNXRSAHNYNCW-DYDRMTAOSA-N. The full InChI is InChI=1S/C41H56ClN7O8/c1-6-10-28(34(50)38(53)44-25-14-15-25)45-36(51)30-20-27(56-32-18-13-24(42)21-43-32)22-49(30)39(54)35(41(2,3)4)48-37(52)33(23-11-8-7-9-12-23)47-40-46-29-19-26(55-5)16-17-31(29)57-40/h13,16-19,21,23,25,27-28,30,33-35,50H,6-12,14-15,20,22H2,1-5H3,(H,44,53)(H,45,51)(H,46,47)(H,48,52)/t27-,28+,30+,33+,34?,35?/m1/s1.

What are the key properties of (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide?

(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 810.39 g/mol, XLogP of 4.75, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[2-[[(2S)-2-cyclohexyl-2-[(5-methoxy-1,3-benzoxazol-2-yl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118074966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).