(2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one

C₃₂H₅₁N₅O₅ — CID 172612456

About (2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one

(2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (PubChem CID 172612456) has the molecular formula C₃₂H₅₁N₅O₅ and a molecular weight of 585.79 g/mol. Its IUPAC name is (2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
• PubChem CID: 172612456
• Molecular Formula: C₃₂H₅₁N₅O₅
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.39
• IUPAC Name: (2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
• SMILES: CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OCC(C)CCCNC)c2c(n1)[C@@H](CCOC)CN(C1COC1)C2
• InChI: InChI=1S/C32H51N5O5/c1-5-9-25(30(39)24-11-6-7-12-27(24)38)28(33)31-35-29-22(13-15-40-4)16-37(23-19-41-20-23)17-26(29)32(36-31)42-18-21(2)10-8-14-34-3/h21-24,34H,5-20,33H2,1-4H3/b28-25-/t21?,22-,24-/m0/s1
• InChIKey: RBHNOBLDYJNYNU-VWFOQZAKSA-N
• XLogP: 3.62
• TPSA: 128.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?

The IUPAC name of (2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (CID 172612456) is (2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one.

What is the SMILES notation for (2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?

The canonical SMILES for (2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one is CCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OCC(C)CCCNC)c2c(n1)[C@@H](CCOC)CN(C1COC1)C2.

What is the InChIKey of (2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?

The InChIKey is RBHNOBLDYJNYNU-VWFOQZAKSA-N. The full InChI is InChI=1S/C32H51N5O5/c1-5-9-25(30(39)24-11-6-7-12-27(24)38)28(33)31-35-29-22(13-15-40-4)16-37(23-19-41-20-23)17-26(29)32(36-31)42-18-21(2)10-8-14-34-3/h21-24,34H,5-20,33H2,1-4H3/b28-25-/t21?,22-,24-/m0/s1.

What are the key properties of (2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?

(2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one has a molecular weight of 585.79 g/mol, XLogP of 3.62, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2Z)-2-[amino-[(8S)-8-(2-methoxyethyl)-4-[2-methyl-5-(methylamino)pentoxy]-6-(oxetan-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one is sourced from PubChem (CID 172612456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172612456 — identifiers, structure, computed properties (public domain)

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