(3S)-4-cyclobutyl-N-cyclopropyl-3-[[(Z)-[(4R)-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-2-ylidene]-hydroxymethyl]amino]-2-hydroxybutanamide

C38H53N9O6S — CID 143722690

About (3S)-4-cyclobutyl-N-cyclopropyl-3-[[(Z)-[(4R)-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-2-ylidene]-hydroxymethyl]amino]-2-hydroxybutanamide

(3S)-4-cyclobutyl-N-cyclopropyl-3-[[(Z)-[(4R)-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-2-ylidene]-hydroxymethyl]amino]-2-hydroxybutanamide (PubChem CID 143722690) has the molecular formula C38H53N9O6S and a molecular weight of 763.97 g/mol. Its IUPAC name is (3S)-4-cyclobutyl-N-cyclopropyl-3-[[(Z)-[(4R)-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-2-ylidene]-hydroxymethyl]amino]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (3S)-4-cyclobutyl-N-cyclopropyl-3-[[(Z)-[(4R)-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-2-ylidene]-hydroxymethyl]amino]-2-hydroxybutanamide
• PubChem CID: 143722690
• Molecular Formula: C38H53N9O6S
• Molecular Weight: 763.97 g/mol
• Exact Mass: 763.38
• IUPAC Name: (3S)-4-cyclobutyl-N-cyclopropyl-3-[[(Z)-[(4R)-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-2-ylidene]-hydroxymethyl]amino]-2-hydroxybutanamide
• SMILES: Cc1cnn(C)c1-c1nc(O[C@@H]2C/C(=C(/O)N[C@@H](CC3CCC3)C(O)C(=O)NC3CC3)N(C(=O)[C@@H](NC(=O)NCC3CC3)C(C)(C)C)C2)c2sccc2n1
• InChI: InChI=1S/C38H53N9O6S/c1-20-17-40-46(5)28(20)32-42-25-13-14-54-30(25)35(45-32)53-24-16-27(33(49)43-26(15-21-7-6-8-21)29(48)34(50)41-23-11-12-23)47(19-24)36(51)31(38(2,3)4)44-37(52)39-18-22-9-10-22/h13-14,17,21-24,26,29,31,43,48-49H,6-12,15-16,18-19H2,1-5H3,(H,41,50)(H2,39,44,52)/b33-27-/t24-,26+,29?,31-/m1/s1
• InChIKey: JPWDFFCAVFHHKB-MTHSRBTOSA-N
• XLogP: 4.02
• TPSA: 195.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.97
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-cyclobutyl-N-cyclopropyl-3-[[(Z)-[(4R)-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-2-ylidene]-hydroxymethyl]amino]-2-hydroxybutanamide?

The IUPAC name of (3S)-4-cyclobutyl-N-cyclopropyl-3-[[(Z)-[(4R)-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-2-ylidene]-hydroxymethyl]amino]-2-hydroxybutanamide (CID 143722690) is (3S)-4-cyclobutyl-N-cyclopropyl-3-[[(Z)-[(4R)-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-2-ylidene]-hydroxymethyl]amino]-2-hydroxybutanamide.

What is the SMILES notation for (3S)-4-cyclobutyl-N-cyclopropyl-3-[[(Z)-[(4R)-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-2-ylidene]-hydroxymethyl]amino]-2-hydroxybutanamide?

The canonical SMILES for (3S)-4-cyclobutyl-N-cyclopropyl-3-[[(Z)-[(4R)-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-2-ylidene]-hydroxymethyl]amino]-2-hydroxybutanamide is Cc1cnn(C)c1-c1nc(O[C@@H]2C/C(=C(/O)N[C@@H](CC3CCC3)C(O)C(=O)NC3CC3)N(C(=O)[C@@H](NC(=O)NCC3CC3)C(C)(C)C)C2)c2sccc2n1.

What is the InChIKey of (3S)-4-cyclobutyl-N-cyclopropyl-3-[[(Z)-[(4R)-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-2-ylidene]-hydroxymethyl]amino]-2-hydroxybutanamide?

The InChIKey is JPWDFFCAVFHHKB-MTHSRBTOSA-N. The full InChI is InChI=1S/C38H53N9O6S/c1-20-17-40-46(5)28(20)32-42-25-13-14-54-30(25)35(45-32)53-24-16-27(33(49)43-26(15-21-7-6-8-21)29(48)34(50)41-23-11-12-23)47(19-24)36(51)31(38(2,3)4)44-37(52)39-18-22-9-10-22/h13-14,17,21-24,26,29,31,43,48-49H,6-12,15-16,18-19H2,1-5H3,(H,41,50)(H2,39,44,52)/b33-27-/t24-,26+,29?,31-/m1/s1.

What are the key properties of (3S)-4-cyclobutyl-N-cyclopropyl-3-[[(Z)-[(4R)-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-2-ylidene]-hydroxymethyl]amino]-2-hydroxybutanamide?

(3S)-4-cyclobutyl-N-cyclopropyl-3-[[(Z)-[(4R)-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-2-ylidene]-hydroxymethyl]amino]-2-hydroxybutanamide has a molecular weight of 763.97 g/mol, XLogP of 4.02, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-cyclobutyl-N-cyclopropyl-3-[[(Z)-[(4R)-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-2-ylidene]-hydroxymethyl]amino]-2-hydroxybutanamide is sourced from PubChem (CID 143722690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).