4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid

C45H55N9O10 — CID 174211399

About 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid

4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 174211399) has the molecular formula C45H55N9O10 and a molecular weight of 881.99 g/mol. Its IUPAC name is 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid
• PubChem CID: 174211399
• Molecular Formula: C45H55N9O10
• Molecular Weight: 881.99 g/mol
• Exact Mass: 881.41
• IUPAC Name: 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid
• SMILES: COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3[C@@H]2O[C@H](C(=O)N(CCC(NC(=O)OCc3ccccc3)C(=O)O)C3CCN(C)CC3)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1
• InChI: InChI=1S/C45H55N9O10/c1-45(2)63-36-37(41(55)53(29-14-18-51(3)19-15-29)21-17-33(43(56)57)49-44(58)61-25-27-10-8-7-9-11-27)62-42(38(36)64-45)54-24-31(32-16-20-52(4)50-32)35-39(47-26-48-40(35)54)46-23-28-12-13-30(59-5)22-34(28)60-6/h7-13,16,20,22,24,26,29,33,36-38,42H,14-15,17-19,21,23,25H2,1-6H3,(H,49,58)(H,56,57)(H,46,47,48)/t33?,36-,37+,38-,42-/m1/s1
• InChIKey: RQKDHAMSBSCSDV-UUZMBMLFSA-N
• XLogP: 4.57
• TPSA: 205.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.99
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid?

The IUPAC name of 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 174211399) is 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid.

What is the SMILES notation for 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid?

The canonical SMILES for 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid is COc1ccc(CNc2ncnc3c2c(-c2ccn(C)n2)cn3[C@@H]2O[C@H](C(=O)N(CCC(NC(=O)OCc3ccccc3)C(=O)O)C3CCN(C)CC3)[C@H]3OC(C)(C)O[C@H]32)c(OC)c1.

What is the InChIKey of 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid?

The InChIKey is RQKDHAMSBSCSDV-UUZMBMLFSA-N. The full InChI is InChI=1S/C45H55N9O10/c1-45(2)63-36-37(41(55)53(29-14-18-51(3)19-15-29)21-17-33(43(56)57)49-44(58)61-25-27-10-8-7-9-11-27)62-42(38(36)64-45)54-24-31(32-16-20-52(4)50-32)35-39(47-26-48-40(35)54)46-23-28-12-13-30(59-5)22-34(28)60-6/h7-13,16,20,22,24,26,29,33,36-38,42H,14-15,17-19,21,23,25H2,1-6H3,(H,49,58)(H,56,57)(H,46,47,48)/t33?,36-,37+,38-,42-/m1/s1.

What are the key properties of 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid?

4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 881.99 g/mol, XLogP of 4.57, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,4R,6S,6aS)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]-(1-methylpiperidin-4-yl)amino]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 174211399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).