(2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one

C29H45N5O3 — CID 168911071

IUPAC(2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
SMILESC=CN1CC[C@@H](c2cc(OC[C@@H](C)CCCNC)nc(/C(N)=C(\CCC)C(=O)[C@H]3CCCCC3=O)n2)C1
InChIInChI=1S/C29H45N5O3/c1-5-10-23(28(36)22-12-7-8-13-25(22)35)27(30)29-32-24(21-14-16-34(6-2)18-21)17-26(33-29)37-19-20(3)11-9-15-31-4/h6,17,20-22,31H,2,5,7-16,18-19,30H2,1,3-4H3/b27-23-/t20-,21+,22-/m0/s1
InChIKeyPNVITQSIEXBDCV-HMUBIMQHSA-N
MW511.71 g/mol
LogP4.22
Rot. Bonds14

About (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one

(2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (PubChem CID 168911071) has the molecular formula C29H45N5O3 and a molecular weight of 511.71 g/mol. Its IUPAC name is (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
PubChem CID168911071
Molecular FormulaC29H45N5O3
Molecular Weight511.71 g/mol
Exact Mass511.35
IUPAC Name(2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one
SMILESC=CN1CC[C@@H](c2cc(OC[C@@H](C)CCCNC)nc(/C(N)=C(\CCC)C(=O)[C@H]3CCCCC3=O)n2)C1
InChIInChI=1S/C29H45N5O3/c1-5-10-23(28(36)22-12-7-8-13-25(22)35)27(30)29-32-24(21-14-16-34(6-2)18-21)17-26(33-29)37-19-20(3)11-9-15-31-4/h6,17,20-22,31H,2,5,7-16,18-19,30H2,1,3-4H3/b27-23-/t20-,21+,22-/m0/s1
InChIKeyPNVITQSIEXBDCV-HMUBIMQHSA-N
XLogP4.22
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.71
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one (CID 168911071) is (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one is C=CN1CC[C@@H](c2cc(OC[C@@H](C)CCCNC)nc(/C(N)=C(\CCC)C(=O)[C@H]3CCCCC3=O)n2)C1.
What is the InChIKey of (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
The InChIKey is PNVITQSIEXBDCV-HMUBIMQHSA-N. The full InChI is InChI=1S/C29H45N5O3/c1-5-10-23(28(36)22-12-7-8-13-25(22)35)27(30)29-32-24(21-14-16-34(6-2)18-21)17-26(33-29)37-19-20(3)11-9-15-31-4/h6,17,20-22,31H,2,5,7-16,18-19,30H2,1,3-4H3/b27-23-/t20-,21+,22-/m0/s1.
What are the key properties of (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one?
(2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one has a molecular weight of 511.71 g/mol, XLogP of 4.22, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2Z)-2-[amino-[4-[(3R)-1-ethenylpyrrolidin-3-yl]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]pentanoyl]cyclohexan-1-one is sourced from PubChem (CID 168911071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).