(3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide

C42H54N4O4 — CID 147770829

About (3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide

(3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide (PubChem CID 147770829) has the molecular formula C42H54N4O4 and a molecular weight of 678.92 g/mol. Its IUPAC name is (3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide.

Molecular Properties

• Compound Name: (3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide
• PubChem CID: 147770829
• Molecular Formula: C42H54N4O4
• Molecular Weight: 678.92 g/mol
• Exact Mass: 678.41
• IUPAC Name: (3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide
• SMILES: CCC[C@H](CC(=O)NC1CCOCC1)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)NC5CCOCC5)C4)cc3)cc2)C1
• InChI: InChI=1S/C42H54N4O4/c1-3-5-33(25-41(47)45-37-15-19-49-20-16-37)39-23-35(27-43-39)31-11-7-29(8-12-31)30-9-13-32(14-10-30)36-24-40(44-28-36)34(6-4-2)26-42(48)46-38-17-21-50-22-18-38/h7-14,27-28,33-34,37-38H,3-6,15-26H2,1-2H3,(H,45,47)(H,46,48)/t33-,34-/m1/s1
• InChIKey: HFWVODBUMKJLJJ-KKLWWLSJSA-N
• XLogP: 7.93
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.92
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide?

The IUPAC name of (3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide (CID 147770829) is (3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide.

What is the SMILES notation for (3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide?

The canonical SMILES for (3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide is CCC[C@H](CC(=O)NC1CCOCC1)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)NC5CCOCC5)C4)cc3)cc2)C1.

What is the InChIKey of (3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide?

The InChIKey is HFWVODBUMKJLJJ-KKLWWLSJSA-N. The full InChI is InChI=1S/C42H54N4O4/c1-3-5-33(25-41(47)45-37-15-19-49-20-16-37)39-23-35(27-43-39)31-11-7-29(8-12-31)30-9-13-32(14-10-30)36-24-40(44-28-36)34(6-4-2)26-42(48)46-38-17-21-50-22-18-38/h7-14,27-28,33-34,37-38H,3-6,15-26H2,1-2H3,(H,45,47)(H,46,48)/t33-,34-/m1/s1.

What are the key properties of (3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide?

(3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide has a molecular weight of 678.92 g/mol, XLogP of 7.93, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(oxan-4-yl)-3-[4-[4-[4-[2-[(3R)-1-(oxan-4-ylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide is sourced from PubChem (CID 147770829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).