(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

IUPAC(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
SMILESCCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OCC(C)CCCNC)c2c(n1)[C@@H](CCOC)CN(C1COC1)C2
InChIInChI=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
InChIKeyRBHNOBLDYJNYNU-VWFOQZAKSA-N
MW585.79 g/mol
LogP3.62
Rot. Bonds16

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 CID172612456
Molecular FormulaC32H51N5O5
Molecular Weight585.79 g/mol
Exact Mass585.39
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
SMILESCCC/C(C(=O)[C@H]1CCCCC1=O)=C(/N)c1nc(OCC(C)CCCNC)c2c(n1)[C@@H](CCOC)CN(C1COC1)C2
InChIInChI=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
InChIKeyRBHNOBLDYJNYNU-VWFOQZAKSA-N
XLogP3.62
TPSA128.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.79
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze (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 with MolForge

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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).